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Citations to this article as recorded by CrossRef and RSC Journals (369 citations).

Maria-Anna Trapotsi, Layla Hosseini-Gerami and Andreas Bender
RSC Chem. Biol., 2022, 3, 170
DOI: 10.1039/D1CB00069A

Christian W. Feldmann, Jochen Sieg and Miriam Mathea
Faraday Discuss., 2025, 256, 551
DOI: 10.1039/D4FD00095A

Hyuntae Lim and YounJoon Jung
Chem. Sci., 2019, 10, 8306
DOI: 10.1039/C9SC02452B

Pablo Andrés Vargas-Rosales and Amedeo Caflisch
RSC Med. Chem., 2025, 16, 1499
DOI: 10.1039/D4MD00869C

Tianbai Huang, Robert Geitner, Alexander Croy and Stefanie Gräfe
Digital Discovery, 2024, 3, 1350
DOI: 10.1039/D4DD00037D

Timothy E. H. Allen, Andrew J. Wedlake, Elena Gelžinytė, Charles Gong, Jonathan M. Goodman, Steve Gutsell and Paul J. Russell
Chem. Sci., 2020, 11, 7335
DOI: 10.1039/D0SC01637C

Ahmad Makkawi, Wiktor Beker, Agnieszka Wołos, Sabyasachi Manna, Rafał Roszak, Sara Szymkuć, Martyna Moskal, Aleksei Koshevarnikov, Karol Molga, Anna Żądło-Dobrowolska and Bartosz A. Grzybowski
Chem. Sci., 2025, 16, 8383
DOI: 10.1039/D5SC00070J

Tianle Yue, Lei Tao, Vikas Varshney and Ying Li
Digital Discovery, 2025, 4, 910
DOI: 10.1039/D4DD00395K

Ziduo Yang, Weihe Zhong, Lu Zhao and Calvin Yu-Chian Chen
Chem. Sci., 2022, 13, 816
DOI: 10.1039/D1SC05180F

Fakhrul H. Bhuiyan, Hassan Harb, Rajeev Surendran Assary and Álvaro Vázquez-Mayagoitia
Digital Discovery, 2026, 5, 1098
DOI: 10.1039/D5DD00431D

Yangxin Fan, Yinghui Wu, Roger H. French, Danny Perez, Michael G. Taylor and Ping Yang
Digital Discovery, 2026, 5, 603
DOI: 10.1039/D5DD00407A

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alán Aspuru-Guzik and David Balcells
Chem. Sci., 2020, 11, 4584
DOI: 10.1039/D0SC00445F

Ziduo Yang, Weihe Zhong, Qiujie Lv and Calvin Yu-Chian Chen
Chem. Sci., 2022, 13, 8693
DOI: 10.1039/D2SC02023H

Tobias Morawietz and Nongnuch Artrith
J Comput Aided Mol Des, 2021, 35, 557
DOI: 10.1007/s10822-020-00346-6

Yizhen Luo, Xing Yi Liu, Kai Yang, Kui Huang, Massimo Hong, Jiahuan Zhang, Yushuai Wu and Zaiqing Nie
Health Data Sci, 2024, 4
DOI: 10.34133/hds.0113

Neetu Tripathi, Manoj Kumar Goshisht, Sanat Kumar Sahu and Charu Arora
Mol Divers, 2021, 25, 1643
DOI: 10.1007/s11030-021-10237-z

Mani Manavalan
Malays. j. med. biol. res., 2021, 8, 53
DOI: 10.18034/mjmbr.v8i2.583

Lewis H. Mervin, Avid M. Afzal, Ola Engkvist and Andreas Bender
J. Chem. Inf. Model., 2020, 60, 4546
DOI: 10.1021/acs.jcim.0c00476

Jianxin Wang, Pengju Ding, Yongxin Zhu, Xin Gao, Xu Yu and Bin Yu
Knowledge-Based Systems, 2025, 320, 113699
DOI: 10.1016/j.knosys.2025.113699

Markus Hofmarcher, Andreas Mayr, Elisabeth Rumetshofer, Peter Ruch, Philipp Renz, Johannes Schimunek, Philipp Seidl, Andreu Vall, Michael Widrich, Sepp Hochreiter and Günter Klambauer
SSRN Journal, 2020
DOI: 10.2139/ssrn.3561442

Moritz Walter, Jens M. Borghardt, Lina Humbeck and Miha Skalic
Molecular Informatics, 2024, 43
DOI: 10.1002/minf.202400079

Wenhao Hu, Yingying Liu, Xuanyu Chen, Wenhao Chai, Hangyue Chen, Hongwei Wang and Gaoang Wang
IEEE Trans. Artif. Intell., 2024, 5, 459
DOI: 10.1109/TAI.2023.3251977

Markus Hofmarcher, Elisabeth Rumetshofer, Djork-Arné Clevert, Sepp Hochreiter and Günter Klambauer
J. Chem. Inf. Model., 2019, 59, 1163
DOI: 10.1021/acs.jcim.8b00670

Heval Atas Guvenilir and Tunca Doğan
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00689-w

Emma Svensson, Hannah Rosa Friesacher, Susanne Winiwarter, Lewis Mervin, Adam Arany and Ola Engkvist
Artificial Intelligence in the Life Sciences, 2025, 7, 100128
DOI: 10.1016/j.ailsci.2025.100128

Qiujie Lv, Guanxing Chen, Lu Zhao, Weihe Zhong and Calvin Yu-Chian Chen
Briefings in Bioinformatics, 2021, 22
DOI: 10.1093/bib/bbab317

Han Li, Ruotian Zhang, Yaosen Min, Dacheng Ma, Dan Zhao and Jianyang Zeng
Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-43214-1

Raquel Rodríguez-Pérez and Jürgen Bajorath
ACS Omega, 2019, 4, 4367
DOI: 10.1021/acsomega.9b00298

Frank Emmert-Streib, Zhen Yang, Han Feng, Shailesh Tripathi and Matthias Dehmer
Front. Artif. Intell., 2020, 3
DOI: 10.3389/frai.2020.00004

Thomas Adler, Manuel Erhard, Mario Krenn, Johannes Brandstetter, Johannes Kofler and Sepp Hochreiter
Photonics, 2021, 8, 535
DOI: 10.3390/photonics8120535

Özden TARI and Nuray ARPACI
Ankara Ecz. Fak. Derg., 2023, 48, 7
DOI: 10.33483/jfpau.1327078

Chuipu Cai, Pengfei Guo, Yadi Zhou, Jingwei Zhou, Qi Wang, Fengxue Zhang, Jiansong Fang and Feixiong Cheng
J. Chem. Inf. Model., 2019, 59, 1073
DOI: 10.1021/acs.jcim.8b00769

Oscar Méndez-Lucio, Christos A. Nicolaou and Berton Earnshaw
Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-53751-y

Leonid A. Stolbov, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Marc C. Nicklaus and Vladimir V. Poroikov
Molecules, 2019, 25, 87
DOI: 10.3390/molecules25010087

José Peña‐Guerrero, Paul A. Nguewa and Alfonso T. García‐Sosa
WIREs Comput Mol Sci, 2021, 11
DOI: 10.1002/wcms.1513

Ana Sanchez-Fernandez, Elisabeth Rumetshofer, Sepp Hochreiter and Günter Klambauer
Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-42328-w

Johannes Schimunek, Sohvi Luukkonen and Günter Klambauer
J. Chem. Inf. Model., 2025, 65, 4243
DOI: 10.1021/acs.jcim.4c02373

Zhenxing Wu, Dejun Jiang, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Dongsheng Cao and Tingjun Hou
Briefings in Bioinformatics, 2021, 22
DOI: 10.1093/bib/bbab112

Dong Wang, Zhenxing Wu, Chao Shen, Lingjie Bao, Hao Luo, Zhe Wang, Hucheng Yao, De-Xin Kong, Cheng Luo and Tingjun Hou
Briefings in Bioinformatics, 2023, 24
DOI: 10.1093/bib/bbac592

Qianrong Guo, Saiveth Hernandez-Hernandez and Pedro J. Ballester
J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-01039-8

Yafang Li, Jie Kang, Zhihua Chu and Baokai Zu
PeerJ Computer Science, 2025, 11, e3101
DOI: 10.7717/peerj-cs.3101

Sebastian Raschka
Current Opinion in Structural Biology, 2019, 55, 17
DOI: 10.1016/j.sbi.2019.02.011

Zhiqin Zhu, Zheng Yao, Xin Zheng, Guanqiu Qi, Yuanyuan Li, Neal Mazur, Xinbo Gao, Yifei Gong and Baisen Cong
Computers in Biology and Medicine, 2023, 167, 107621
DOI: 10.1016/j.compbiomed.2023.107621

Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei and Guo-Wei Wei
Chem. Rev., 2022, 122, 11287
DOI: 10.1021/acs.chemrev.1c00965

T. M. Whitehead, B. W. J. Irwin, P. Hunt, M. D. Segall and G. J. Conduit
J. Chem. Inf. Model., 2019, 59, 1197
DOI: 10.1021/acs.jcim.8b00768

Angela Lopez-del Rio, Alfons Nonell-Canals, David Vidal and Alexandre Perera-Lluna
J. Chem. Inf. Model., 2019, 59, 1645
DOI: 10.1021/acs.jcim.8b00663

Wei Ji, Shengnan She, Chunxue Qiao, Qiuqi Feng, Mengjie Rui, Ximing Xu and Chunlai Feng
Front. Pharmacol., 2024, 15
DOI: 10.3389/fphar.2024.1465890

Dongjing Shan, Yamei Luo, Hong Yuan, Jiashun Mao and Limin Wang
Pattern Recognition, 2026, 172, 112773
DOI: 10.1016/j.patcog.2025.112773

Dávid Péter Kovács, William McCorkindale and Alpha A. Lee
Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-21895-w

Yang Zhang, Chunhong Yuan, Longgang Wang, Yujia Chen, Yanpeng Xing and Yuanlin Sun
npj Digit. Med., 2025, 9
DOI: 10.1038/s41746-025-02240-7

Janosch Menke and Oliver Koch
J. Chem. Inf. Model., 2021, 61, 664
DOI: 10.1021/acs.jcim.0c01208

Dominique Sydow, Lindsey Burggraaff, Angelika Szengel, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen and Andrea Volkamer
J. Chem. Inf. Model., 2019, 59, 1728
DOI: 10.1021/acs.jcim.8b00832

Gabriele Scalia, Colin A. Grambow, Barbara Pernici, Yi-Pei Li and William H. Green
J. Chem. Inf. Model., 2020, 60, 2697
DOI: 10.1021/acs.jcim.9b00975

Wenqiang Cui, Adnane Aouidate, Shouguo Wang, Qiuliyang Yu, Yanhua Li and Shuguang Yuan
Front. Pharmacol., 2020, 11
DOI: 10.3389/fphar.2020.00733

Mohammed Aly and Abdullah Shawan Alotaibi
Molecules, 2023, 28, 1125
DOI: 10.3390/molecules28031125

Eugene Lin, Chieh-Hsin Lin and Hsien-Yuan Lane
J. Chem. Inf. Model., 2022, 62, 761
DOI: 10.1021/acs.jcim.1c01361

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars Carlsson, Ola Engkvist and Hongming Chen
J. Chem. Inf. Model., 2019, 59, 962
DOI: 10.1021/acs.jcim.8b00550

Yu Wang, Chao Pang, Yuzhe Wang, Junru Jin, Jingjie Zhang, Xiangxiang Zeng, Ran Su, Quan Zou and Leyi Wei
Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-41698-5

Alexey V. Zakharov, Tongan Zhao, Dac-Trung Nguyen, Tyler Peryea, Timothy Sheils, Adam Yasgar, Ruili Huang, Noel Southall and Anton Simeonov
J. Chem. Inf. Model., 2019, 59, 4613
DOI: 10.1021/acs.jcim.9b00526

Jeremiah Y. Kim, Matthew G. Rosenberger, Nakisha S. Rutledge and Aaron P. Esser-Kahn
Pharmaceutics, 2023, 15, 1687
DOI: 10.3390/pharmaceutics15061687

Eugene Lin, Chieh-Hsin Lin and Hsien-Yuan Lane
Molecules, 2020, 25, 3250
DOI: 10.3390/molecules25143250

Qing Liu, Dakuo He, Mengmeng Fan, Jinpeng Wang, Zeyu Cui, Hao Wang, Yan Mi, Ning Li, Qingqi Meng and Yue Hou
J. Chem. Inf. Model., 2024, 64, 9306
DOI: 10.1021/acs.jcim.4c00366

Lukas Möller, Lorenzo Guerci, Clemens Isert, Kenneth Atz and Gisbert Schneider
Molecular Informatics, 2022, 41
DOI: 10.1002/minf.202200059

Rishi Jagdev, Thomas Bruun Madsen and Paul W. Finn
J Mol Model, 2023, 29
DOI: 10.1007/s00894-022-05359-6

Vanessa Smer-Barreto, Andrea Quintanilla, Richard J. R. Elliott, John C. Dawson, Jiugeng Sun, Víctor M. Campa, Álvaro Lorente-Macías, Asier Unciti-Broceta, Neil O. Carragher, Juan Carlos Acosta and Diego A. Oyarzún
Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-39120-1

Rajnish Kumar, Anju Sharma, Athanasios Alexiou and Ghulam Md Ashraf
CTMC, 2022, 22, 2483
DOI: 10.2174/1568026623666221017143244

Yasunari Matsuzaka and Yoshihiro Uesawa
Molecules, 2020, 25, 2764
DOI: 10.3390/molecules25122764

W. Patrick Walters and Regina Barzilay
Acc. Chem. Res., 2021, 54, 263
DOI: 10.1021/acs.accounts.0c00699

Kristina Preuer, Philipp Renz, Thomas Unterthiner, Sepp Hochreiter and Günter Klambauer
J. Chem. Inf. Model., 2018, 58, 1736
DOI: 10.1021/acs.jcim.8b00234

Yang Liu, You Wu, Xiaoke Shen and Lei Xie
Front. Bioinform., 2021, 1
DOI: 10.3389/fbinf.2021.693177

Xiaqiong Fan, Yue Wang, Chuanxiu Yu, Yuanxia Lv, Hailiang Zhang, Qiong Yang, Ming Wen, Hongmei Lu and Zhimin Zhang
Anal. Chem., 2023, 95, 4863
DOI: 10.1021/acs.analchem.2c03853

Youzhong Liu, Thomas De Vijlder, Wout Bittremieux, Kris Laukens and Wouter Heyndrickx
Rapid Comm Mass Spectrometry, 2025, 39
DOI: 10.1002/rcm.9120

Dejun Jiang, Zhenxing Wu, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Zhe Wang, Chao Shen, Dongsheng Cao, Jian Wu and Tingjun Hou
J Cheminform, 2021, 13
DOI: 10.1186/s13321-020-00479-8

Chao Pang, Henry H. Y. Tong and Leyi Wei
Quant. Biol., 2023, 11, 395
DOI: 10.1002/qub2.23

Thi Tuyet Van Tran, Hilal Tayara and Kil To Chong
IJMS, 2023, 24, 1815
DOI: 10.3390/ijms24031815

Tiago Rodrigues
Drug Discovery Today: Technologies, 2019, 32-33, 3
DOI: 10.1016/j.ddtec.2020.07.001

Jessica Vamathevan, Dominic Clark, Paul Czodrowski, Ian Dunham, Edgardo Ferran, George Lee, Bin Li, Anant Madabhushi, Parantu Shah, Michaela Spitzer and Shanrong Zhao
Nat Rev Drug Discov, 2019, 18, 463
DOI: 10.1038/s41573-019-0024-5

Maria-Anna Trapotsi, Lewis H. Mervin, Avid M. Afzal, Noé Sturm, Ola Engkvist, Ian P. Barrett and Andreas Bender
J. Chem. Inf. Model., 2021, 61, 1444
DOI: 10.1021/acs.jcim.0c00864

Andreu Vall, Yogesh Sabnis, Jiye Shi, Reiner Class, Sepp Hochreiter and Günter Klambauer
Front. Artif. Intell., 2021, 4
DOI: 10.3389/frai.2021.638410

Kristy A Carpenter, David S Cohen, Juliet T Jarrell and Xudong Huang
Future Med. Chem., 2018, 10, 2557
DOI: 10.4155/fmc-2018-0314

Medard Edmund Mswahili, Goodwill Erasmo Ndomba, Kyuri Jo and Young-Seob Jeong
Applied Sciences, 2024, 14, 1472
DOI: 10.3390/app14041472

Xike Ouyang, Yannuo Feng, Chen Cui, Yunhe Li, Li Zhang, Han Wang and Jonathan Wren
Bioinformatics, 2024, 41
DOI: 10.1093/bioinformatics/btaf002

Wan Xiang Shen, Xian Zeng, Feng Zhu, Ya li Wang, Chu Qin, Ying Tan, Yu Yang Jiang and Yu Zong Chen
Nat Mach Intell, 2021, 3, 334
DOI: 10.1038/s42256-021-00301-6

Shuya Li, Fangping Wan, Hantao Shu, Tao Jiang, Dan Zhao and Jianyang Zeng
Cell Systems, 2020, 10, 308
DOI: 10.1016/j.cels.2020.03.002

Talia B. Kimber, Maxime Gagnebin and Andrea Volkamer
Artificial Intelligence in the Life Sciences, 2021, 1, 100014
DOI: 10.1016/j.ailsci.2021.100014

Benedict W. J. Irwin, Julian R. Levell, Thomas M. Whitehead, Matthew D. Segall and Gareth J. Conduit
J. Chem. Inf. Model., 2020, 60, 2848
DOI: 10.1021/acs.jcim.0c00443

Xu Gao, Mengfan Yan, Chengwei Zhang, Gang Wu, Jiandong Shang, Congxiang Zhang and Kecheng Yang
Front. Genet., 2025, 16
DOI: 10.3389/fgene.2025.1527300

Filippo Lunghini, Anna Fava, Vincenzo Pisapia, Francesco Sacco, Daniela Iaconis and Andrea Rosario Beccari
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00728-6

Thomas Neumuth and Stefan Franke
Nat Biomed Eng, 2018, 2, 715
DOI: 10.1038/s41551-018-0313-z

Ting Xu, Shaohua Jiang, Weibin Ding and Peng Wang
J. Bioinform. Comput. Biol., 2025, 23
DOI: 10.1142/S0219720025500131

Evan R. Antoniuk, Peggy Li, Nathan Keilbart, Stephen Weitzner, Bhavya Kailkhura and Anna M. Hiszpanski
npj Comput Mater, 2026, 12
DOI: 10.1038/s41524-025-01924-8

Jonathan M. Stokes, Kevin Yang, Kyle Swanson, Wengong Jin, Andres Cubillos-Ruiz, Nina M. Donghia, Craig R. MacNair, Shawn French, Lindsey A. Carfrae, Zohar Bloom-Ackermann, Victoria M. Tran, Anush Chiappino-Pepe, Ahmed H. Badran, Ian W. Andrews, Emma J. Chory, George M. Church, Eric D. Brown, Tommi S. Jaakkola, Regina Barzilay and James J. Collins
Cell, 2020, 180, 688
DOI: 10.1016/j.cell.2020.01.021

Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi Jaakkola, Klavs Jensen and Regina Barzilay
J. Chem. Inf. Model., 2019, 59, 3370
DOI: 10.1021/acs.jcim.9b00237

Thin Nguyen, Hang Le, Thomas P Quinn, Tri Nguyen, Thuc Duy Le, Svetha Venkatesh and Martelli Pier Luigi
Bioinformatics, 2021, 37, 1140
DOI: 10.1093/bioinformatics/btaa921

Wei Zhu, Andrew White and Jiebo Luo
SSRN Journal, 2022
DOI: 10.2139/ssrn.4002763

Günter Klambauer, Sepp Hochreiter and Matthias Rarey
J. Chem. Inf. Model., 2019, 59, 945
DOI: 10.1021/acs.jcim.9b00136

Qi Zhang, Yuxiao Wei and Liwei Liu
Interdiscip Sci Comput Life Sci, 2025, 17, 773
DOI: 10.1007/s12539-024-00680-5

Delora Baptista, João Correia, Bruno Pereira and Miguel Rocha
Journal of Integrative Bioinformatics, 2022, 19
DOI: 10.1515/jib-2022-0006

David Balcells and Bastian Bjerkem Skjelstad
J. Chem. Inf. Model., 2020, 60, 6135
DOI: 10.1021/acs.jcim.0c01041

Miru Tang, Baiqing Li and Hongming Chen
Current Opinion in Structural Biology, 2023, 81, 102616
DOI: 10.1016/j.sbi.2023.102616

Daniel Klotz, Martin Gauch, Frederik Kratzert, Grey Nearing and Jakob Zscheischler
Hydrol. Earth Syst. Sci., 2024, 28, 3665
DOI: 10.5194/hess-28-3665-2024

Stephen Scott MacKinnon, S. A. Madani Tonekaboni and Andreas Windemuth
Current Protocols, 2021, 1
DOI: 10.1002/cpz1.302

Rıza Özçelik and Francesca Grisoni
J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-01108-y

Liang Liang, Marie-Louise Hee Rasmussen, Brian Piening, Xiaotao Shen, Songjie Chen, Hannes Röst, John K. Snyder, Robert Tibshirani, Line Skotte, Norman CY. Lee, Kévin Contrepois, Bjarke Feenstra, Hanyah Zackriah, Michael Snyder and Mads Melbye
Cell, 2020, 181, 1680
DOI: 10.1016/j.cell.2020.05.002

Hanxuan Cai, Huimin Zhang, Duancheng Zhao, Jingxing Wu and Ling Wang
Briefings in Bioinformatics, 2022, 23
DOI: 10.1093/bib/bbac408

Xiao Luo, Wei Ju, Yiyang Gu, Zhengyang Mao, Luchen Liu, Yuhui Yuan and Ming Zhang
ACM Trans. Knowl. Discov. Data, 2024, 18, 1
DOI: 10.1145/3624018

Shijia Zhou, Junqing Li, Ziyi Liu and Dongqi Wang
J. Phys. Chem. Lett., 2026, 17, 1960
DOI: 10.1021/acs.jpclett.5c03797

Merjem Hoxha and Hiqmet Kamberaj
Mach. Learn.: Sci. Technol., 2021, 2, 035016
DOI: 10.1088/2632-2153/abe7b6

Atta Ullah, Saeed Ullah, Muhammad Waqas, Majid Khan, Najeeb Ur Rehman, Asaad Khalid, Afnan Jan, Shahkaar Aziz, Muhammad Naeem, Sobia Ahsan Halim, Ajmal Khan and Ahmed Al-Harrasi
CMC, 2024, 31, 6596
DOI: 10.2174/0109298673293279240404080046

Lewis J. Martin and Michael T. Bowen
J. Chem. Inf. Model., 2020, 60, 4536
DOI: 10.1021/acs.jcim.0c00469

Christoph Grebner, Hans Matter, Daniel Kofink, Jan Wenzel, Friedemann Schmidt and Gerhard Hessler
ChemMedChem, 2021, 16, 3772
DOI: 10.1002/cmdc.202100418

S. Dinakaran and P. Anitha
J Ambient Intell Human Comput, 2021, 12, 6557
DOI: 10.1007/s12652-020-02275-6

Pascal Friederich, Artem Fediai, Simon Kaiser, Manuel Konrad, Nicole Jung and Wolfgang Wenzel
Advanced Materials, 2019, 31
DOI: 10.1002/adma.201808256

Andreas Bender and Isidro Cortés-Ciriano
Drug Discovery Today, 2021, 26, 511
DOI: 10.1016/j.drudis.2020.12.009

Jian Jiang, Rui Wang and Guo-Wei Wei
J. Chem. Inf. Model., 2021, 61, 1691
DOI: 10.1021/acs.jcim.0c01294

Davide Boldini, Francesca Grisoni, Daniel Kuhn, Lukas Friedrich and Stephan A. Sieber
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00743-7

David Mendez, Anna Gaulton, A Patrícia Bento, Jon Chambers, Marleen De Veij, Eloy Félix, María Paula Magariños, Juan F Mosquera, Prudence Mutowo, Michał Nowotka, María Gordillo-Marañón, Fiona Hunter, Laura Junco, Grace Mugumbate, Milagros Rodriguez-Lopez, Francis Atkinson, Nicolas Bosc, Chris J Radoux, Aldo Segura-Cabrera, Anne Hersey and Andrew R Leach
Nucleic Acids Research, 2019, 47, D930
DOI: 10.1093/nar/gky1075

Flóra B. Németh, Andrea Hamza, Beatrix Tugyi, Maya El-Ali, Luca Szegletes, Ádám Madarász and Imre Pápai
npj Comput Mater, 2025, 12
DOI: 10.1038/s41524-025-01890-1

Junyoung Choi, Gunwook Nam, Jaesik Choi and Yousung Jung
JACS Au, 2025, 5, 1499
DOI: 10.1021/jacsau.4c01160

Dejun Jiang, Tailong Lei, Zhe Wang, Chao Shen, Dongsheng Cao and Tingjun Hou
J Cheminform, 2020, 12
DOI: 10.1186/s13321-020-00421-y

Bo Qiang, Junyong Lai, Hongwei Jin, Liangren Zhang and Zhenming Liu
IJMS, 2021, 22, 4632
DOI: 10.3390/ijms22094632

Shanshan Xu, You Li, Donghan Wang, Chao Fang, Chengwei Luo, Jiankun Deng, LiHong Hu, Hui Li and Hongzhi Li
J Comput Chem, 2022, 43, 244
DOI: 10.1002/jcc.26785

Xiwei Tang, Wanjun Ma, Mengyun Yang and Wenjun Li
Methods, 2024, 231, 1
DOI: 10.1016/j.ymeth.2024.08.008

David Buterez, Jon Paul Janet, Steven J. Kiddle and Pietro Liò
J. Chem. Inf. Model., 2023, 63, 2667
DOI: 10.1021/acs.jcim.2c01569

Yasunari Matsuzaka and Yoshihiro Uesawa
Front. Bioeng. Biotechnol., 2019, 7
DOI: 10.3389/fbioe.2019.00065

Oliver Wieder, Stefan Kohlbacher, Mélaine Kuenemann, Arthur Garon, Pierre Ducrot, Thomas Seidel and Thierry Langer
Drug Discovery Today: Technologies, 2020, 37, 1
DOI: 10.1016/j.ddtec.2020.11.009

Raquel Rodríguez-Pérez, Markus Trunzer, Nadine Schneider, Bernard Faller and Grégori Gerebtzoff
Mol. Pharmaceutics, 2023, 20, 383
DOI: 10.1021/acs.molpharmaceut.2c00680

Jianyuan Deng, Zhibo Yang, Hehe Wang, Iwao Ojima, Dimitris Samaras and Fusheng Wang
Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-41948-6

Zhiqin Zhu, Yan Ding, Guanqiu Qi, Baisen Cong, Yuanyuan Li, Litao Bai and Xinbo Gao
Engineering Applications of Artificial Intelligence, 2025, 147, 110239
DOI: 10.1016/j.engappai.2025.110239

Vadim Korolev, Artem Mitrofanov, Alexandru Korotcov and Valery Tkachenko
J. Chem. Inf. Model., 2020, 60, 22
DOI: 10.1021/acs.jcim.9b00587

Hyeunseok Kang, Sungwoo Goo, Hyunjung Lee, Jung-woo Chae, Hwi-yeol Yun and Sangkeun Jung
Pharmaceutics, 2022, 14, 1710
DOI: 10.3390/pharmaceutics14081710

Hannah Rosa Friesacher, Emma Svensson, Susanne Winiwarter, Lewis Mervin, Adam Arany and Ola Engkvist
Artificial Intelligence in the Life Sciences, 2025, 8, 100132
DOI: 10.1016/j.ailsci.2025.100132

Chaeyoung Moon and Dongsup Kim
Sci Rep, 2022, 12
DOI: 10.1038/s41598-022-23203-y

Aline Carrel, Adonis Yiannakas, Jaap-Jan Roukens, Ines Reynoso-Moreno, Markus Orsi, Amol Thakkar, Josep Arus-Pous, Daniele Pellegata, Jürg Gertsch and Jean-Louis Reymond
J. Med. Chem., 2025, 68, 9176
DOI: 10.1021/acs.jmedchem.4c02549

Tianyi Zhao, Yang Hu, Linda R Valsdottir, Tianyi Zang and Jiajie Peng
Briefings in Bioinformatics, 2021, 22, 2141
DOI: 10.1093/bib/bbaa044

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy D. Cornell and Matteo Manica
J. Chem. Inf. Model., 2022, 62, 240
DOI: 10.1021/acs.jcim.1c00889

Matthew Thakur, Alex Bateman, Cath Brooksbank, Mallory Freeberg, Melissa Harrison, Matthew Hartley, Thomas Keane, Gerard Kleywegt, Andrew Leach, Mariia Levchenko, Sarah Morgan, Ellen M McDonagh, Sandra Orchard, Irene Papatheodorou, Sameer Velankar, Juan Antonio Vizcaino, Rick Witham, Barbara Zdrazil and Johanna McEntyre
Nucleic Acids Research, 2023, 51, D9
DOI: 10.1093/nar/gkac1098

Mahendra Awale and Jean-Louis Reymond
J. Chem. Inf. Model., 2019, 59, 10
DOI: 10.1021/acs.jcim.8b00524

Mingjian Jiang, Huaibin Hang, Zihao Cui, Junxiao Feng, Weina Pang, Teng Ma, Zhi Zhang, Yaping Fan, Shunpeng Pang, Wei Zhou and Yuanyuan Zhang
BMC Biol, 2026
DOI: 10.1186/s12915-026-02589-5

Yang Li, Xiao‐zhang Liu, Zhu‐Hong You, Li‐Ping Li, Jian‐Xin Guo and Zheng Wang
Int J Intell Syst, 2021, 36, 593
DOI: 10.1002/int.22332

Jie Feng, Hongshuai Wang, Yujin Ji and Youyong Li
Nano Select, 2021, 2, 1629
DOI: 10.1002/nano.202100006

Fatih Mehmet Avcu
İnönü Üniversitesi Sağlık Hizmetleri Meslek Yüksek Okulu Dergisi, 2022, 10, 356
DOI: 10.33715/inonusaglik.1022065

Satbir Kour, Indrani Biswas, Sumit Sheoran, Swati Arora, Prasanna Sheela, Santosh Kumari Duppala, Dwarkanath K. Murthy, Smita C. Pawar, Himanshu Singh, Deepak Kumar, Dhamodharan Prabhu, Sugunakar Vuree and Raj Kumar
Journal of Drug Delivery Science and Technology, 2023, 83, 104392
DOI: 10.1016/j.jddst.2023.104392

Tianzhixi Yin, Gihan Panapitiya, Elizabeth D. Coda and Emily G. Saldanha
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00753-5

Angela Lopez-del Rio, Sergio Picart-Armada and Alexandre Perera-Lluna
J. Chem. Inf. Model., 2021, 61, 1657
DOI: 10.1021/acs.jcim.1c00086

A.M. El-Samman, S. De Castro, B. Morton and S. De Baerdemacker
Can. J. Chem., 2024, 102, 275
DOI: 10.1139/cjc-2023-0152

Samarjeet Prasad and Bernard R. Brooks
J Comput Aided Mol Des, 2020, 34, 535
DOI: 10.1007/s10822-020-00292-3

Lan Yu, Xiao He, Xiaomin Fang, Lihang Liu and Jinfeng Liu
J. Chem. Inf. Model., 2023, 63, 6501
DOI: 10.1021/acs.jcim.3c01371

Leticia Manen-Freixa and Albert A. Antolin
Expert Opinion on Drug Discovery, 2024, 19, 1043
DOI: 10.1080/17460441.2024.2376643

Yang Yang, Long Li, Gang Yao, Hongbo Du, Yuxiao Chen and Linjun Wu
Front. Mater., 2024, 11
DOI: 10.3389/fmats.2024.1351938

Liangliang Wang, Junjie Ding, Li Pan, Dongsheng Cao, Hui Jiang and Xiaoqin Ding
Chemometrics and Intelligent Laboratory Systems, 2019, 194, 103850
DOI: 10.1016/j.chemolab.2019.103850

Yohei Kosugi and Natalie Hosea
Mol. Pharmaceutics, 2020, 17, 2299
DOI: 10.1021/acs.molpharmaceut.9b01294

Yuan Yuan Li, Lingfeng Chen, Chengtao Pu, Chengdong Zang, YingChao Yan, Yadong Chen, Yanmin Zhang and Haichun Liu
Molecular Informatics, 2023, 42
DOI: 10.1002/minf.202200257

Sutanu Mukhopadhyay and Suman Chakrabarty
J Chem Sci, 2025, 137
DOI: 10.1007/s12039-025-02449-9

Marcos V. S. Santana and Floriano P. Silva-Jr
BMC Chemistry, 2021, 15
DOI: 10.1186/s13065-021-00737-2

Cheng Wang, Wenyan Wang, Kun Lu, Jun Zhang, Peng Chen and Bing Wang
IJMS, 2020, 21, 5694
DOI: 10.3390/ijms21165694

Jingjing Wang, Kangming Hou, Hao Chen, Jing Fang and Hongzhen Li
J Bionic Eng, 2025, 22, 354
DOI: 10.1007/s42235-024-00610-7

Lu Liang, Ye Liu, Bo Kang, Ru Wang, Meng-Yu Sun, Qi Wu, Xiang-Fei Meng and Jian-Ping Lin
Briefings in Bioinformatics, 2022, 23
DOI: 10.1093/bib/bbac359

Daiguo Deng, Xiaowei Chen, Ruochi Zhang, Zengrong Lei, Xiaojian Wang and Fengfeng Zhou
J. Chem. Inf. Model., 2021, 61, 2697
DOI: 10.1021/acs.jcim.0c01489

Yi Hua, Lin Luo, Haodi Qiu, Dingfang Huang, Yang Zhao, Haichun Liu, Tao Lu, Yadong Chen, Yanmin Zhang and Yulei Jiang
Mol Divers, 2023, 27, 2491
DOI: 10.1007/s11030-022-10565-8

Henry E. Webel, Talia B. Kimber, Silke Radetzki, Martin Neuenschwander, Marc Nazaré and Andrea Volkamer
J Comput Aided Mol Des, 2020, 34, 731
DOI: 10.1007/s10822-020-00310-4

David Z Huang, J. Christian Baber and Sogole Sami Bahmanyar
Expert Opinion on Drug Discovery, 2021, 16, 1045
DOI: 10.1080/17460441.2021.1901685

Gerhard Hessler and Karl-Heinz Baringhaus
Molecules, 2018, 23, 2520
DOI: 10.3390/molecules23102520

Chen Cui, Xiaoyu Ding, Dingyan Wang, Lifan Chen, Fu Xiao, Tingyang Xu, Mingyue Zheng, Xiaomin Luo, Hualiang Jiang, Kaixian Chen and Anthony Mathelier
Bioinformatics, 2021, 37, 2930
DOI: 10.1093/bioinformatics/btab191

Raquel Rodríguez-Pérez and Jürgen Bajorath
J Comput Aided Mol Des, 2021, 35, 285
DOI: 10.1007/s10822-021-00376-8

Cheng-Kun Wu, Xiao-Chen Zhang, Zhi-Jiang Yang, Ai-Ping Lu, Ting-Jun Hou and Dong-Sheng Cao
Briefings in Bioinformatics, 2021, 22
DOI: 10.1093/bib/bbab327

Lihao Su, Zhongyu Wang, Ya Wang, Zijun Xiao, Deming Xia, Siyu Zhang and Jingwen Chen
Environ Sci Pollut Res, 2023, 30, 108846
DOI: 10.1007/s11356-023-29962-z

Mei Qian Yau, Angeline J. Wan, Aaron S. H. Tiong, Yong Sheng Yiap and Jason S. E. Loo
Chem Biol Drug Des, 2024, 104
DOI: 10.1111/cbdd.14591

Xinwen Yang, Xuan Li and Qin Zhao
Mathematics, 2025, 13, 2947
DOI: 10.3390/math13182947

Zhenpeng Wu, Jiamin Chen, Raeed Al-Sabri, Babatounde Moctard Oloulade and Jianliang Gao
Knowl Inf Syst, 2024, 66, 1657
DOI: 10.1007/s10115-023-01979-3

Barbara Zdrazil, Eloy Felix, Fiona Hunter, Emma J Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, Harris Ioannidis, David Mendez Lopez, Juan F Mosquera, Maria Paula Magarinos, Nicolas Bosc, Ricardo Arcila, Tevfik Kizilören, Anna Gaulton, A Patrícia Bento, Melissa F Adasme, Peter Monecke, Gregory A Landrum and Andrew R Leach
Nucleic Acids Research, 2024, 52, D1180
DOI: 10.1093/nar/gkad1004

Huihui Yan, Yuanyuan Xie, Yao Liu, Leer Yuan and Rong Sheng
Briefings in Bioinformatics, 2022, 23
DOI: 10.1093/bib/bbac350

Raquel Rodríguez-Pérez, Filip Miljković and Jürgen Bajorath
Annu. Rev. Biomed. Data Sci., 2022, 5, 43
DOI: 10.1146/annurev-biodatasci-122120-124216

Anna Cichońska, Balaguru Ravikumar, Robert J. Allaway, Fangping Wan, Sungjoon Park, Olexandr Isayev, Shuya Li, Michael Mason, Andrew Lamb, Ziaurrehman Tanoli, Minji Jeon, Sunkyu Kim, Mariya Popova, Stephen Capuzzi, Jianyang Zeng, Kristen Dang, Gregory Koytiger, Jaewoo Kang, Carrow I. Wells, Timothy M. Willson, Mehmet Tan, Chih-Han Huang, Edward S. C. Shih, Tsai-Min Chen, Chih-Hsun Wu, Wei-Quan Fang, Jhih-Yu Chen, Ming-Jing Hwang, Xiaokang Wang, Marouen Ben Guebila, Behrouz Shamsaei, Sourav Singh, Thin Nguyen, Mostafa Karimi, Di Wu, Zhangyang Wang, Yang Shen, Hakime Öztürk, Elif Ozkirimli, Arzucan Özgür, Hansaim Lim, Lei Xie, Georgi K. Kanev, Albert J. Kooistra, Bart A. Westerman, Panagiotis Terzopoulos, Konstantinos Ntagiantas, Christos Fotis, Leonidas Alexopoulos, Dimitri Boeckaerts, Michiel Stock, Bernard De Baets, Yves Briers, Yunan Luo, Hailin Hu, Jian Peng, Tunca Dogan, Ahmet S. Rifaioglu, Heval Atas, Rengul Cetin Atalay, Volkan Atalay, Maria J. Martin, Minji Jeon, Junhyun Lee, Seongjun Yun, Bumsoo Kim, Buru Chang, Gábor Turu, Ádám Misák, Bence Szalai, László Hunyady, Matthias Lienhard, Paul Prasse, Ivo Bachmann, Julia Ganzlin, Gal Barel, Ralf Herwig, Davor Oršolić, Bono Lučić, Višnja Stepanić, Tomislav Šmuc, Tudor I. Oprea, Avner Schlessinger, David H. Drewry, Gustavo Stolovitzky, Krister Wennerberg, Justin Guinney and Tero Aittokallio
Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-23165-1

Licai Zhang, Xiao Kang, Xinxing Yang, Lin Wang, Genke Yang and Jian Chu
Neurocomputing, 2026, 681, 133351
DOI: 10.1016/j.neucom.2026.133351

Giuseppe Marco Randazzo, Andrea Bileck, Andrea Danani, Bruno Vogt and Michael Groessl
Journal of Chromatography A, 2020, 1612, 460661
DOI: 10.1016/j.chroma.2019.460661

Haonan Shi, Chaoren Shen, Zheng Huang and Kaiwu Dong
ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202400773

Yi Ding, Sizhe Chen, Huan Liu, Tian Liu and Qing Yang
J. Agric. Food Chem., 2023, 71, 8769
DOI: 10.1021/acs.jafc.3c00633

William J. Godinez, Vladimir Trifonov, Bin Fang, Guray Kuzu, Luying Pei, W. Armand Guiguemde, Eric J. Martin, Frederick J. King, Jeremy L. Jenkins and Peter Skewes-Cox
J. Chem. Inf. Model., 2024, 64, 2695
DOI: 10.1021/acs.jcim.3c01855

Wouter Heyndrickx, Adam Arany, Jaak Simm, Anastasia Pentina, Noé Sturm, Lina Humbeck, Lewis Mervin, Adam Zalewski, Martijn Oldenhof, Peter Schmidtke, Lukas Friedrich, Regis Loeb, Arina Afanasyeva, Ansgar Schuffenhauer, Yves Moreau and Hugo Ceulemans
Artificial Intelligence in the Life Sciences, 2023, 3, 100070
DOI: 10.1016/j.ailsci.2023.100070

Maarten R. Dobbelaere, Pieter P. Plehiers, Ruben Van de Vijver, Christian V. Stevens and Kevin M. Van Geem
Engineering, 2021, 7, 1201
DOI: 10.1016/j.eng.2021.03.019

Vishakha Gautam, Rahul Gupta, Deepti Gupta, Anubhav Ruhela, Aayushi Mittal, Sanjay Kumar Mohanty, Sakshi Arora, Ria Gupta, Chandan Saini, Debarka Sengupta, Natarajan Arul Murugan and Gaurav Ahuja
Briefings in Bioinformatics, 2022, 23
DOI: 10.1093/bib/bbac288

Markus Dablander, Thierry Hanser, Renaud Lambiotte and Garrett M. Morris
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00708-w

Narmatha Sasi Prakash, Lakshmi Chandran, Madhana Kumar Sivakumar and Ankul Singh Suresh Pratap Singh
CJAI, 2022, 1
DOI: 10.2174/2666782701666220920091940

Kexin Huang, Cao Xiao, Lucas M Glass, Jimeng Sun and Zhiyong Lu
Bioinformatics, 2021, 37, 830
DOI: 10.1093/bioinformatics/btaa880

Wei Zhu, Jiebo Luo and Andrew D. White
Patterns, 2022, 3, 100521
DOI: 10.1016/j.patter.2022.100521

Siqi Liang, Haiyuan Yu and Jonathan Wren
Bioinformatics, 2020, 36, 4490
DOI: 10.1093/bioinformatics/btaa495

Damian Leśniak, Sabina Podlewska, Stanisław Jastrzębski, Igor Sieradzki, Andrzej J. Bojarski and Jacek Tabor
J. Chem. Inf. Model., 2019, 59, 4974
DOI: 10.1021/acs.jcim.9b00689

Yue Zhang, Yuqing Hu, Huihui Li and Xiaoyong Liu
Front. Genet., 2022, 13
DOI: 10.3389/fgene.2022.1032779

Layla Hosseini-Gerami, Rosa Hernansaiz Ballesteros, Anika Liu, Howard Broughton, David Andrew Collier and Andreas Bender
BMC Bioinformatics, 2023, 24
DOI: 10.1186/s12859-023-05416-8

Norberto Sánchez-Cruz and José L. Medina-Franco
J. Med. Chem., 2021, 64, 8208
DOI: 10.1021/acs.jmedchem.1c00020

Sean Ekins, Ana C. Puhl, Kimberley M. Zorn, Thomas R. Lane, Daniel P. Russo, Jennifer J. Klein, Anthony J. Hickey and Alex M. Clark
Nat. Mater., 2019, 18, 435
DOI: 10.1038/s41563-019-0338-z

Guy Doron, Sam Genway, Mark Roberts and Sai Jasti
Drug Discovery Today, 2025, 30, 104272
DOI: 10.1016/j.drudis.2024.104272

Hongyu Zhang, Ke Wang, Xiaochuan Wu, Rui Zhou, Chaofeng Li, Xiuyu Cai and Yanyan Zhuang
ACS Med. Chem. Lett., 2026, 17, 695
DOI: 10.1021/acsmedchemlett.5c00723

Łukasz Maziarka, Dawid Majchrowski, Tomasz Danel, Piotr Gaiński, Jacek Tabor, Igor Podolak, Paweł Morkisz and Stanisław Jastrzębski
J Cheminform, 2024, 16
DOI: 10.1186/s13321-023-00789-7

Tatsuya Hasebe
ACS Omega, 2021, 6, 27955
DOI: 10.1021/acsomega.1c03839

Arash Keshavarzi Arshadi, Milad Salem, Jennifer Collins, Jiann Shiun Yuan and Debopam Chakrabarti
Front. Pharmacol., 2020, 10
DOI: 10.3389/fphar.2019.01526

Satya Obbalareddy, Sanyogita Shahi and Anubhav Dubey
JBSMFS, 2025, 361
DOI: 10.58240/1829006X-2025.21.6-361

Wenjin Zhao, Jiatong Li, Ning Hao, Guodong Shi, Jiapeng Liu, Zhengyang Deng and Yuanyuan Zhao
Journal of Hazardous Materials, 2025, 500, 140465
DOI: 10.1016/j.jhazmat.2025.140465

Thomas R. Lane, Daniel H. Foil, Eni Minerali, Fabio Urbina, Kimberley M. Zorn and Sean Ekins
Mol. Pharmaceutics, 2021, 18, 403
DOI: 10.1021/acs.molpharmaceut.0c01013

Alireza Poustforoosh and Maryam Elyasi
J. Comput. Biophys. Chem., 2026, 25, 2309
DOI: 10.1142/S2737416526500110

Yuntao Shou, Xiangyong Cao and Deyu Meng
IEEE Trans. Neural Netw. Learning Syst., 2025, 36, 19546
DOI: 10.1109/TNNLS.2025.3589861

Dikchha Singh, Annesha Ghosh, Bhanu Pandey and Jai Krishna Pandey
PharmaNutrition, 2026, 36, 100494
DOI: 10.1016/j.phanu.2026.100494

Meng Wang, Jianmin Wang, Zhiwei Rong, Liuying Wang, Zhenyi Xu, Liuchao Zhang, Jia He, Shuang Li, Lei Cao, Yan Hou and Kang Li
Computers in Biology and Medicine, 2024, 172, 108239
DOI: 10.1016/j.compbiomed.2024.108239

Fatemeh Zamani, Mahdi Rahimi and Mohammad Amin Khodamoradi
Pattern Anal Applic, 2026, 29
DOI: 10.1007/s10044-026-01638-7

Sheo Kumar and Amritpal Singh
J Comput Aided Mol Des, 2026, 40
DOI: 10.1007/s10822-026-00792-8

Mantas Vaškevičius, Jurgita Kapočiūtė-Dzikienė and Liudas Šlepikas
Electronics, 2022, 11, 1360
DOI: 10.3390/electronics11091360

Gabriel Idakwo, Sundar Thangapandian, Joseph Luttrell, Zhaoxian Zhou, Chaoyang Zhang and Ping Gong
Front. Physiol., 2019, 10
DOI: 10.3389/fphys.2019.01044

Hiranmoy Mondal, Amlan Bishal, Biplab Debnath, Aakriti Patel, Joy Das and Tahreen Taj
J Comput Aided Mol Des, 2026, 40
DOI: 10.1007/s10822-026-00798-2

Gang Yao, Wentong Sun, Yang Yang, Yujia Sun, Liangjin Xu and Jian Zhou
Front. Mater., 2022, 9
DOI: 10.3389/fmats.2022.851555

Jiahao Xu, Lei Ci, Bo Zhu, Guanhua Zhang, Linhua Jiang, Shixin Ye-Lehmann and Wei Long
J. Chem. Inf. Model., 2025, 65, 981
DOI: 10.1021/acs.jcim.4c01828

Markus Dablander, Thierry Hanser, Renaud Lambiotte and Garrett M. Morris
J Cheminform, 2024, 16
DOI: 10.1186/s13321-024-00932-y

Qiujie Lv, Jun Zhou, Ziduo Yang, Haohuai He and Calvin Yu-Chian Chen
Neural Networks, 2023, 165, 94
DOI: 10.1016/j.neunet.2023.05.039

Min Gao, Shaohua Jiang, Weibin Ding, Ting Xu and Zhijian Lyu
J. Bioinform. Comput. Biol., 2024, 22
DOI: 10.1142/S0219720023500300

Tao Song, Xudong Zhang, Mao Ding, Alfonso Rodriguez-Paton, Shudong Wang and Gan Wang
Methods, 2022, 204, 269
DOI: 10.1016/j.ymeth.2022.02.007

Long D. Nguyen, Quang H. Nguyen, Quang H. Trinh and Binh P. Nguyen
J. Chem. Inf. Model., 2024, 64, 9173
DOI: 10.1021/acs.jcim.4c01240

Ping Gong, Chaoyang Zhang and Minjun Chen
Front. Genet., 2020, 11
DOI: 10.3389/fgene.2020.00175

Akshaya Karthikeyan and U Deva Priyakumar
J Chem Sci, 2022, 134
DOI: 10.1007/s12039-021-01995-2

Fenglei Li, Qiaoyu Hu, Xianglei Zhang, Renhong Sun, Zhuanghua Liu, Sanan Wu, Siyuan Tian, Xinyue Ma, Zhizhuo Dai, Xiaobao Yang, Shenghua Gao and Fang Bai
Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-34807-3

Homa MohammadiPeyhani, Anush Chiappino-Pepe, Kiandokht Haddadi, Jasmin Hafner, Noushin Hadadi and Vassily Hatzimanikatis
eLife, 2021, 10
DOI: 10.7554/eLife.65543

Rezi Riadhi Syahdi, Swarit Jasial, Itsuki Maeda and Tomoyuki Miyao
ACS Omega, 2024, 9, 38957
DOI: 10.1021/acsomega.4c05433

Siddique Latif, Muhammad Usman, Sanaullah Manzoor, Waleed Iqbal, Junaid Qadir, Gareth Tyson, Ignacio Castro, Adeel Razi, Maged N. Kamel Boulos, Adrian Weller and Jon Crowcroft
IEEE Trans. Artif. Intell., 2020, 1, 85
DOI: 10.1109/TAI.2020.3020521

Yixin Wei, Leyu Shan, Tong Qiu, Diannan Lu and Zheng Liu
Chinese Journal of Chemical Engineering, 2025, 77, 273
DOI: 10.1016/j.cjche.2024.10.014

Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider and Shengyong Yang
Chem. Rev., 2019, 119, 10520
DOI: 10.1021/acs.chemrev.8b00728

Pietro Cozzini, Federica Agosta, Greta Dolcetti and Alessandro Dal Palù
Molecules, 2023, 28, 7082
DOI: 10.3390/molecules28207082

Lucreţia Udrescu, Paul Bogdan, Aimée Chiş, Ioan Ovidiu Sîrbu, Alexandru Topîrceanu, Renata-Maria Văruţ and Mihai Udrescu
Pharmaceutics, 2020, 12, 879
DOI: 10.3390/pharmaceutics12090879

Kushal Batra, Kimberley M. Zorn, Daniel H. Foil, Eni Minerali, Victor O. Gawriljuk, Thomas R. Lane and Sean Ekins
J. Chem. Inf. Model., 2021, 61, 2641
DOI: 10.1021/acs.jcim.1c00166

Fabio Boniolo, Emilio Dorigatti, Alexander J. Ohnmacht, Dieter Saur, Benjamin Schubert and Michael P. Menden
Expert Opinion on Drug Discovery, 2021, 16, 991
DOI: 10.1080/17460441.2021.1918096

Jianyuan Deng, Zhibo Yang, Iwao Ojima, Dimitris Samaras and Fusheng Wang
Briefings in Bioinformatics, 2022, 23
DOI: 10.1093/bib/bbab430

Jinhang Wei, Yangbin Zhu, Linlin Zhuo, Yang Liu, Xiangzheng Fu and Fushan Li
J. Phys. Chem. Lett., 2024, 15, 7681
DOI: 10.1021/acs.jpclett.4c01509

Xiao Xiaolin, Liu Xiaozhi, He Guoping, Liu Hongwei, Guo Jinkuo, Bian Xiyun, Tian Zhen, Ma Xiaofang, Li Yanxia, Xue Na, Zhang Chunyan, Gao Rui, Wang Kuan, Zhang Cheng, Wang Cuancuan, Liu Mingyong and Du Xinping
iScience, 2023, 26, 107646
DOI: 10.1016/j.isci.2023.107646

Shilpa Shilpa, Gargee Kashyap and Raghavan B. Sunoj
J. Phys. Chem. A, 2023, 127, 8253
DOI: 10.1021/acs.jpca.3c04779

Omer Saud Azeez, Helmi Z. M. Shafri, Aidi Hizami Alias and Nuzul Azam Haron
Land, 2022, 11, 1905
DOI: 10.3390/land11111905

Hongjian Li, Kam‐Heung Sze, Gang Lu and Pedro J. Ballester
WIREs Comput Mol Sci, 2021, 11
DOI: 10.1002/wcms.1478

Markus Orsi and Jean-Louis Reymond
J Cheminform, 2024, 16
DOI: 10.1186/s13321-024-00849-6

Ngoc-Quang Nguyen, Sejeong Park, Mogan Gim and Jaewoo Kang
Briefings in Bioinformatics, 2023, 25
DOI: 10.1093/bib/bbad484

Jason D Gans, Justin E Miller, Esen Sokullu, Nileena Velappan and Ramesh K Jha
Database, 2025, 2025
DOI: 10.1093/database/baaf061

Sarra B. Shakartalla, Naglaa S. Ashmawy, Mohammad H. Semreen, Bahgat Fayed, Zainab M. Al Shareef, Manju N. Jayakumar, Saleh Ibrahim, Mohamed Rahmani, Rania Hamdy and Sameh S. M. Soliman
Sci Rep, 2024, 14
DOI: 10.1038/s41598-023-50866-y

José Teófilo Moreira-Filho, Meryck Felipe Brito da Silva, Joyce Villa Verde Bastos Borba, Arlindo Rodrigues Galvão Filho, Eugene N Muratov, Carolina Horta Andrade, Rodolpho de Campos Braga and Bruno Junior Neves
Artificial Intelligence in the Life Sciences, 2023, 3, 100055
DOI: 10.1016/j.ailsci.2022.100055

Emilia Vásquez-Domínguez, Vinicio Danilo Armijos-Jaramillo, Eduardo Tejera and Humbert González-Díaz
Mol. Pharmaceutics, 2019, 16, 4200
DOI: 10.1021/acs.molpharmaceut.9b00538

Yan Xiang, Yu-Hang Tang, Guang Lin and Huai Sun
J. Chem. Inf. Model., 2021, 61, 5414
DOI: 10.1021/acs.jcim.1c01118

Mauro Bracconi
Chemical Engineering and Processing - Process Intensification, 2022, 181, 109148
DOI: 10.1016/j.cep.2022.109148

Jan‐Joris Devogelaer, Hugo Meekes, Paul Tinnemans, Elias Vlieg and René de Gelder
Angewandte Chemie, 2020, 132, 21895
DOI: 10.1002/ange.202009467

Iashia Tur Razia, Ayesha Kanwal, Hafiza Fatima Riaz, Abbeha Malik, Muhammad Ahsan, Muhammad Saleem Khan, Ali Raza, Sumera Sabir, Zureesha Sajid, Muhammad Fardeen Khan, Rana Adnan Tahir and Sheikh Arslan Sehgal
CTMC, 2023, 23, 2844
DOI: 10.2174/0115680266258467231107102643

Amanda J. Minnich, Kevin McLoughlin, Margaret Tse, Jason Deng, Andrew Weber, Neha Murad, Benjamin D. Madej, Bharath Ramsundar, Tom Rush, Stacie Calad-Thomson, Jim Brase and Jonathan E. Allen
J. Chem. Inf. Model., 2020, 60, 1955
DOI: 10.1021/acs.jcim.9b01053

João Carneiro, Rita P. Magalhães, Victor M. de la Oliva Roque, Manuel Simões, Diogo Pratas and Sérgio F. Sousa
J Comput Aided Mol Des, 2023, 37, 265
DOI: 10.1007/s10822-023-00505-5

Maedeh Darsaraee, Sacha Javor and Jean-Louis Reymond
J. Chem. Inf. Model., 2026, 66, 2466
DOI: 10.1021/acs.jcim.6c00299

Mahtab Kokabi, Matthew Donnelly and Guangyu Xu
IEEE Access, 2020, 8, 228831
DOI: 10.1109/ACCESS.2020.3046190

Wei Ju, Yiyang Gu, Xiao Luo, Yifan Wang, Haochen Yuan, Huasong Zhong and Ming Zhang
Neural Networks, 2023, 158, 359
DOI: 10.1016/j.neunet.2022.11.019

Sarfaraz K. Niazi
Pharmaceuticals, 2025, 18, 1271
DOI: 10.3390/ph18091271

Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes and Bernd Beck
Molecules, 2021, 26, 6959
DOI: 10.3390/molecules26226959

Sharna-kay Daley and Geoffrey A. Cordell
Molecules, 2021, 26, 3800
DOI: 10.3390/molecules26133800

Andrés Sánchez-Ruiz and Gonzalo Colmenarejo
J. Chem. Inf. Model., 2022, 62, 3734
DOI: 10.1021/acs.jcim.2c00888

Hao Yan, Senzhang Wang, Chaozhuo Li, Jun Yin, Philip S. Yu and Jianxin Wang
ACM Trans. Knowl. Discov. Data, 2025, 19, 1
DOI: 10.1145/3728646

Nguyen Thu Hang, Nguyen Thanh Long, Nguyen Dang Duy, Nguyen Ngoc Chien and Nguyen Van Phuong
International Journal of Pharmaceutics, 2024, 653, 123884
DOI: 10.1016/j.ijpharm.2024.123884

Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin Segler, Sepp Hochreiter and Günter Klambauer
J. Chem. Inf. Model., 2022, 62, 2111
DOI: 10.1021/acs.jcim.1c01065

Delora Baptista, Pedro G Ferreira and Miguel Rocha
Briefings in Bioinformatics, 2021, 22, 360
DOI: 10.1093/bib/bbz171

Moayad Alnammi, Shengchao Liu, Spencer S. Ericksen, Gene E. Ananiev, Andrew F. Voter, Song Guo, James L. Keck, F. Michael Hoffmann, Scott A. Wildman and Anthony Gitter
J. Chem. Inf. Model., 2023, 63, 5513
DOI: 10.1021/acs.jcim.3c00912

Xuting Zhang, Fengxu Wu, Nan Yang, Xiaohui Zhan, Jianbo Liao, Shangkang Mai and Zunnan Huang
Interdiscip Sci Comput Life Sci, 2022, 14, 285
DOI: 10.1007/s12539-021-00491-y

Isidro Cortés-Ciriano and Andreas Bender
J. Chem. Inf. Model., 2019, 59, 1269
DOI: 10.1021/acs.jcim.8b00542

Dmitry V. Zankov, Mariia Matveieva, Aleksandra V. Nikonenko, Ramil I. Nugmanov, Igor I. Baskin, Alexandre Varnek, Pavel Polishchuk and Timur I. Madzhidov
J. Chem. Inf. Model., 2021, 61, 4913
DOI: 10.1021/acs.jcim.1c00692

Hirotomo Moriwaki, Shin Saito, Tomoya Matsumoto, Takayuki Serizawa and Ryo Kunimoto
ACS Omega, 2022, 7, 18374
DOI: 10.1021/acsomega.2c00664

Yishui Li, Wei Wang, Jie Liu and Chengkun Wu
Computational Biology and Chemistry, 2024, 109, 108023
DOI: 10.1016/j.compbiolchem.2024.108023

Hanan Javid, Umar Yousuf, Roof Ul Qadir, Junaid A. Magray, Bilal A. Wani, Tajamul Islam, Irshad A. Nawchoo and Shabana Gulzar
Front. Pharmacol., 2025, 16
DOI: 10.3389/fphar.2025.1575727

Haohuai He, Guanxing Chen, Calvin Yu-Chian Chen and Zhiyong Lud
Bioinformatics, 2023, 39
DOI: 10.1093/bioinformatics/btad355

Vishwesh Venkatraman
Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1239467

Dominic D. Martinelli
Health Sciences Review, 2024, 11, 100157
DOI: 10.1016/j.hsr.2024.100157

Sofie Goethals, David Martens and Theodoros Evgeniou
J Big Data, 2022, 9
DOI: 10.1186/s40537-022-00579-2

Jinlong Li, Shusen Zhou, Tong Liu, Chanjuan Liu, Mujun Zang and Qingjun Wang
Computer Methods in Biomechanics and Biomedical Engineering, 2026, 1
DOI: 10.1080/10255842.2026.2635031

Noé Sturm, Andreas Mayr, Thanh Le Van, Vladimir Chupakhin, Hugo Ceulemans, Joerg Wegner, Jose-Felipe Golib-Dzib, Nina Jeliazkova, Yves Vandriessche, Stanislav Böhm, Vojtech Cima, Jan Martinovic, Nigel Greene, Tom Vander Aa, Thomas J. Ashby, Sepp Hochreiter, Ola Engkvist, Günter Klambauer and Hongming Chen
J Cheminform, 2020, 12
DOI: 10.1186/s13321-020-00428-5

Sadaf Arfi, Nimisha Srivastava and Nisha Sharma
CPB, 2023, 24, 1784
DOI: 10.2174/1389201024666230411091057

Guangyan Tian, Philip J Harrison, Akshai P Sreenivasan, Jordi Carreras-Puigvert and Ola Spjuth
Artificial Intelligence in the Life Sciences, 2023, 3, 100060
DOI: 10.1016/j.ailsci.2023.100060

Harini Narayanan, Fabian Dingfelder, Alessandro Butté, Nikolai Lorenzen, Michael Sokolov and Paolo Arosio
Trends in Pharmacological Sciences, 2021, 42, 151
DOI: 10.1016/j.tips.2020.12.004

Yi-Wei Wang, Lei Huang, Si-Wen Jiang, Kan Li, Jun Zou and Sheng-Yong Yang
Food and Chemical Toxicology, 2020, 135, 110921
DOI: 10.1016/j.fct.2019.110921

Jinsol Yang, Sohee Kwon, Sang-Hun Bae, Kyoung Mii Park, Changsik Yoon, Ji-Hyun Lee and Chaok Seok
J. Chem. Inf. Model., 2020, 60, 3246
DOI: 10.1021/acs.jcim.0c00104

Andreas Hinterreiter, Peter Ruch, Holger Stitz, Martin Ennemoser, Jurgen Bernard, Hendrik Strobelt and Marc Streit
IEEE Trans. Visual. Comput. Graphics, 2022, 28, 1222
DOI: 10.1109/TVCG.2020.3012063

Zhan-Heng Chen, Zhu-Hong You, Zhen-Hao Guo, Hai-Cheng Yi, Gong-Xu Luo and Yan-Bin Wang
Front. Bioeng. Biotechnol., 2020, 8
DOI: 10.3389/fbioe.2020.00338

Azwaar Khan Azlim Khan and Nurul Hashimah Ahamed Hassain Malim
Molecules, 2023, 28, 1663
DOI: 10.3390/molecules28041663

Scott H. Snyder, Patricia A. Vignaux, Mustafa Kemal Ozalp, Jacob Gerlach, Ana C. Puhl, Thomas R. Lane, John Corbett, Fabio Urbina and Sean Ekins
Commun Chem, 2024, 7
DOI: 10.1038/s42004-024-01220-4

Jiaying Lin, Min Li, Wenyao Mak, Yufei Shi, Xiao Zhu, Zhijia Tang, Qingfeng He and Xiaoqiang Xiang
Toxics, 2022, 10, 788
DOI: 10.3390/toxics10120788

Filippo Lunghini, Carmen Cerchia, Anna Fava, Vincenzo Pisapia, Francesco Sacco and Andrea Rosario Beccari
J. Chem. Inf. Model., 2025, 65, 13037
DOI: 10.1021/acs.jcim.5c02250

Xiliang Yan, Alexander Sedykh, Wenyi Wang, Bing Yan and Hao Zhu
Nat Commun, 2020, 11
DOI: 10.1038/s41467-020-16413-3

Yuqing Pan, Ruyue Mi, Wei Bian, Zixin Wang, Mingfang Zhao, Zhaoqian Li, Wenkai Zhang, Yaoshuai Zhang, Ziyi Hu, Ning Wang and Buyong Ma
Pharmaceutical Fronts, 2026, 08, e1
DOI: 10.1055/a-2790-6937

Cecile Valsecchi, Magda Collarile, Francesca Grisoni, Roberto Todeschini, Davide Ballabio and Viviana Consonni
Journal of Chemometrics, 2022, 36
DOI: 10.1002/cem.3325

Shuo Liu, Mengyun Chen, Xiaojun Yao and Huanxiang Liu
Journal of Pharmaceutical Analysis, 2025, 15, 101242
DOI: 10.1016/j.jpha.2025.101242

Raquel Rodríguez-Pérez and Jürgen Bajorath
J. Med. Chem., 2020, 63, 8761
DOI: 10.1021/acs.jmedchem.9b01101

Su‐Qing Yang, Qing Ye, Jun‐Jie Ding, Ming‐Zhu Yin, Ai‐Ping Lu, Xiang Chen, Ting‐Jun Hou and Dong‐Sheng Cao
WIREs Comput Mol Sci, 2021, 11
DOI: 10.1002/wcms.1504

Lewis H. Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian P. Barrett, Andreas Bender and Ola Engkvist
J Cheminform, 2021, 13
DOI: 10.1186/s13321-021-00539-7

B Zagidullin, Z Wang, Y Guan, E Pitkänen and J Tang
Briefings in Bioinformatics, 2021, 22
DOI: 10.1093/bib/bbab291

Eugene Lin, Chieh-Hsin Lin and Hsien-Yuan Lane
IJMS, 2021, 22, 7911
DOI: 10.3390/ijms22157911

Md. Al Amin, Md. Rashedur Rahman Refat, Sirajul Islam, Shamima Akhtar Sharmin, A. K. M. Mohiuddin and Shahin Mahmud
Netw Model Anal Health Inform Bioinforma, 2025, 14
DOI: 10.1007/s13721-025-00546-w

Oliver Wieder, Mélaine Kuenemann, Marcus Wieder, Thomas Seidel, Christophe Meyer, Sharon D. Bryant and Thierry Langer
Molecules, 2021, 26, 6185
DOI: 10.3390/molecules26206185

Kyoungdoc Kim, Logan Ward, Jiangang He, Amar Krishna, Ankit Agrawal and C. Wolverton
Phys. Rev. Materials, 2018, 2
DOI: 10.1103/PhysRevMaterials.2.123801

Jaeseong Jeong and Jinhee Choi
Environ. Sci. Technol., 2022, 56, 7532
DOI: 10.1021/acs.est.1c07413

Rishi Sinhal, Irshad Ahmad Ansari and Deepak Kumar Jain
J Real-Time Image Proc, 2020, 17, 2077
DOI: 10.1007/s11554-019-00937-z

Alice Capecchi, Alain Zhang and Jean-Louis Reymond
J. Chem. Inf. Model., 2020, 60, 121
DOI: 10.1021/acs.jcim.9b01014

Rama K. Vasudevan, Kamal Choudhary, Apurva Mehta, Ryan Smith, Gilad Kusne, Francesca Tavazza, Lukas Vlcek, Maxim Ziatdinov, Sergei V. Kalinin and Jason Hattrick-Simpers
MRS Communications, 2019, 9, 821
DOI: 10.1557/mrc.2019.95

Yaoyao Lu, Junkai Liu, Tengsheng Jiang, Zhiming Cui and Hongjie Wu
CBIO, 2023, 18, 853
DOI: 10.2174/1574893618666230816090548

Douglas McNair
Annu. Rev. Pharmacol. Toxicol., 2023, 63, 77
DOI: 10.1146/annurev-pharmtox-051921-023255

Haohuai He, Guanxing Chen, Zhenchao Tang and Calvin Yu-Chian Chen
npj Digit. Med., 2025, 8
DOI: 10.1038/s41746-025-01464-x

Medard Edmund Mswahili and Young-Seob Jeong
Heliyon, 2024, 10, e39038
DOI: 10.1016/j.heliyon.2024.e39038

Sundaravadivelu Sumathi, Kanagaraj Suganya, Kandasamy Swathi, Balraj Sudha, Arumugam Poornima, Chalos Angel Varghese and Raghu Aswathy
CPD, 2023, 29, 1013
DOI: 10.2174/1381612829666230412084137

Philipp Renz, Dries Van Rompaey, Jörg Kurt Wegner, Sepp Hochreiter and Günter Klambauer
Drug Discovery Today: Technologies, 2019, 32-33, 55
DOI: 10.1016/j.ddtec.2020.09.003

Panagiotis G. Karamertzanis, Mike Rasenberg, Imran Shah and Grace Patlewicz
Chem. Res. Toxicol., 2025, 38, 1382
DOI: 10.1021/acs.chemrestox.5c00152

Miyuki Sakai, Kazuki Nagayasu, Norihiro Shibui, Chihiro Andoh, Kaito Takayama, Hisashi Shirakawa and Shuji Kaneko
Sci Rep, 2021, 11
DOI: 10.1038/s41598-020-80113-7

Xuelian Jia, Tong Wang and Hao Zhu
Environ. Sci. Technol., 2023, 57, 17690
DOI: 10.1021/acs.est.3c00653

WEN-TA SU and CHIN-CHUAN YI
TJ, 2021, 20, 711
DOI: 10.32964/TJ20.11.711

Kiran Kumar, Vladimir Chupakhin, Ann Vos, Denise Morrison, Dmitrii Rassokhin, Martin J Dellwo, Keith McCormick, Eric Paternoster, Hugo Ceulemans and Renee L DesJarlais
Future Med. Chem., 2021, 13, 1639
DOI: 10.4155/fmc-2021-0138

Demi van der Horst, Madalina E. Carter-Timofte, Adeline Danneels, Leandro Silva da Costa, Naziia Kurmasheva, Anne L. Thielke, Anne Louise Hansen, Vladimir Chorošajev, Christian K. Holm, Sandrine Belouzard, Ivan de Weber, Cedric Beny and David Olagnier
Antiviral Research, 2024, 231, 106012
DOI: 10.1016/j.antiviral.2024.106012

Xutong Li, Zhaojun Li, Xiaolong Wu, Zhaoping Xiong, Tianbiao Yang, Zunyun Fu, Xiaohong Liu, Xiaoqin Tan, Feisheng Zhong, Xiaozhe Wan, Dingyan Wang, Xiaoyu Ding, Ruirui Yang, Hui Hou, Chunpu Li, Hong Liu, Kaixian Chen, Hualiang Jiang and Mingyue Zheng
J. Med. Chem., 2020, 63, 8723
DOI: 10.1021/acs.jmedchem.9b00855

Miroslava Nedyalkova, Mahdi Vasighi, Subrahmanyam Sappati, Anmol Kumar, Sergio Madurga and Vasil Simeonov
Pharmaceuticals, 2021, 14, 1328
DOI: 10.3390/ph14121328

Ding Ruan, Shuyi Ji, Chenggang Yan, Junjie Zhu, Xibin Zhao, Yuedong Yang, Yue Gao, Changqing Zou and Qionghai Dai
Patterns, 2021, 2, 100390
DOI: 10.1016/j.patter.2021.100390

Andrea Morger, Marina Garcia de Lomana, Ulf Norinder, Fredrik Svensson, Johannes Kirchmair, Miriam Mathea and Andrea Volkamer
Sci Rep, 2022, 12
DOI: 10.1038/s41598-022-09309-3

Saleh Albahli and Waleed Albattah
CMIR, 2021, 17, 973
DOI: 10.2174/1573405616666201123120417

Alan Talevi and Carolina L. Bellera
Front. Nat. Prod., 2024, 3
DOI: 10.3389/fntpr.2024.1367537

Michael Gunning and Ilias Tagkopoulos
Current Research in Food Science, 2025, 11, 101127
DOI: 10.1016/j.crfs.2025.101127

Rahul Gowtham Poola, Lahari Pl and Siva Sankar Y
Results in Engineering, 2023, 18, 101020
DOI: 10.1016/j.rineng.2023.101020

Bin Feng, Zijing Liu, Hao Li, Mingjun Yang, Junjie Zou, He Cao, Yu Li, Lei Zhang and Sheng Wang
Patterns, 2025, 6, 101371
DOI: 10.1016/j.patter.2025.101371

Laurianne David, Josep Arús-Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Jan M. Kriegl, Bernd Beck and Hongming Chen
Front. Pharmacol., 2019, 10
DOI: 10.3389/fphar.2019.01303

Yeheng Lu, Zhiwei Chen, Yuyan Pan and Fazhi Qi
Plastic & Reconstructive Surgery, 2023, 152, 779e
DOI: 10.1097/PRS.0000000000010350

Adrian J. Green, Martin J. Mohlenkamp, Jhuma Das, Meenal Chaudhari, Lisa Truong, Robyn L. Tanguay, David M. Reif and Vassily Hatzimanikatis
PLoS Comput Biol, 2021, 17, e1009135
DOI: 10.1371/journal.pcbi.1009135

Felix Wong, Satotaka Omori, Nina M. Donghia, Erica J. Zheng and James J. Collins
Nat Aging, 2023, 3, 734
DOI: 10.1038/s43587-023-00415-z

Alberto Gil-Pichardo, Andrés Sánchez-Ruiz and Gonzalo Colmenarejo
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00768-y

Nicholas T. Cockroft, Xiaolin Cheng and James R. Fuchs
J. Chem. Inf. Model., 2019, 59, 4906
DOI: 10.1021/acs.jcim.9b00489

Rita C. Guedes and Tiago Rodrigues
Physical Sciences Reviews, 2018, 3
DOI: 10.1515/psr-2018-0112

Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer and Hugo Ceulemans
J. Chem. Inf. Model., 2024, 64, 2331
DOI: 10.1021/acs.jcim.3c00799

Raksha K. Rao, Somdatta Y. Chaudhari, Shailaja B. Jadhav, Pravin D. Chaudhari and Ujwala B. Yedake
IND. DRU., 2024, 61, 7
DOI: 10.53879/id.61.01.13346

Elton L. Cao
Front. Nat. Prod., 2024, 2
DOI: 10.3389/fntpr.2023.1309994

Igor I. Baskin
Expert Opinion on Drug Discovery, 2020, 15, 755
DOI: 10.1080/17460441.2020.1745183

Sandhya Alagarsamy, Chin-Shiuh Shieh, Mong-Fong Horng, Subhashini Radhakrishnan, Sethuraman Radhakrishnan and Abdelwahab Omri
Drug Discovery Today, 2026, 31, 104602
DOI: 10.1016/j.drudis.2026.104602

Yi Zhao, Yuting Xia, Yuandong Yu and Guizhao Liang
Trends in Food Science & Technology, 2023, 140, 104165
DOI: 10.1016/j.tifs.2023.104165

Yaroslav Vladislavovich Timofeev, Amir M. Mrasov, Maria V Panova, Fedor Nikolaevich Novikov and Igor Svitanko
Mendeleev Communications, 2025, 35, 224
DOI: 10.71267/mencom.7710

Shun Tian, Lang Wei, Chris Schwarz, WenCai Zhou, Yuan Jiao and YanQin Chen
Journal of Advanced Transportation, 2018, 2018, 1
DOI: 10.1155/2018/2713868

Bartosz A. Grzybowski, Anna Żądło-Dobrowolska, Natalia Onishchenko and Eric S. Larsen
Nat Rev Bioeng, 2025, 3, 791
DOI: 10.1038/s44222-025-00312-7

Emma Svensson, Pieter-Jan Hoedt, Sepp Hochreiter and Günter Klambauer
J. Chem. Inf. Model., 2024, 64, 2539
DOI: 10.1021/acs.jcim.3c01417

Muhammad Arslan Masood, Anamya Ajjolli Nagaraja, Katia Belaid, Natalie Mesens, Hugo Ceulemans, Samuel Kaski, Dorota Herman and Markus Heinonen
J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-01048-7

Yohei Kosugi, Kunihiko Mizuno, Cipriano Santos, Sho Sato, Natalie Hosea and Michael Zientek
AAPS J, 2021, 23
DOI: 10.1208/s12248-021-00604-x

Fulvio Ciriaco, Nicola Gambacorta, Domenico Alberga and Orazio Nicolotti
J. Chem. Inf. Model., 2021, 61, 4868
DOI: 10.1021/acs.jcim.1c00498

Thomas Papastergiou, Jérôme Azé, Sandra Bringay, Maxime Louet, Pascal Poncelet, Miyanou Rosales-Hurtado, Yen Vo-Hoang, Patricia Licznar-Fajardo, Jean-Denis Docquier and Laurent Gavara
Journal of Integrative Bioinformatics, 2023, 20
DOI: 10.1515/jib-2022-0050

Jin Liu, Yike Gui, Jingxin Rao, Jingjing Sun, Gang Wang, Qun Ren, Ning Qu, Buying Niu, Zhiyi Chen, Xia Sheng, Yitian Wang, Mingyue Zheng and Xutong Li
Acta Pharmaceutica Sinica B, 2024, 14, 2927
DOI: 10.1016/j.apsb.2024.03.002

Andrea Volkamer and Sereina Riniker
J. Chem. Inf. Model., 2018, 58, 1469
DOI: 10.1021/acs.jcim.8b00459

Neann Mathai and Johannes Kirchmair
IJMS, 2020, 21, 3585
DOI: 10.3390/ijms21103585

Oleksandr Narykov, Yitan Zhu, Thomas Brettin, Yvonne A Evrard, Alexander Partin, Fangfang Xia, Maulik Shukla, Priyanka Vasanthakumari, James H Doroshow and Rick L Stevens
Briefings in Bioinformatics, 2025, 26
DOI: 10.1093/bib/bbaf134

Outhman Abbassi, Soumia Ziti and Nassim Kharmoum
J Comput Aided Mol Des, 2026, 40
DOI: 10.1007/s10822-025-00745-7

Mehmet Çolak, Gülşen Kaya, Ali Adnan Hayaloğlu, Nadir Demirel and Halil Hoşgören
ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202302968

Nathan Brown, Peter Ertl, Richard Lewis, Torsten Luksch, Daniel Reker and Nadine Schneider
J Comput Aided Mol Des, 2020, 34, 709
DOI: 10.1007/s10822-020-00317-x

Agnieszka Wojtuch, Tomasz Danel, Sabina Podlewska and Łukasz Maziarka
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00751-7

Collin Beaudoin, Koustubh Phalak and Swaroop Ghosh
IEEE Trans. Emerg. Top. Comput. Intell., 2025, 9, 2073
DOI: 10.1109/TETCI.2024.3389778

Mykola Galushka, Chris Swain, Fiona Browne, Maurice D. Mulvenna, Raymond Bond and Darren Gray
Neural Comput & Applic, 2021, 33, 13345
DOI: 10.1007/s00521-021-05961-4

Niloofar Yousefi, Mehdi Yazdani-Jahromi, Aida Tayebi, Elayaraja Kolanthai, Craig J Neal, Tanumoy Banerjee, Agnivo Gosai, Ganesh Balasubramanian, Sudipta Seal and Ozlem Ozmen Garibay
Briefings in Bioinformatics, 2023, 24
DOI: 10.1093/bib/bbad136

Andrew E Brereton, Stephen MacKinnon, Zhaleh Safikhani, Shawn Reeves, Sana Alwash, Vijay Shahani and Andreas Windemuth
Mach. Learn.: Sci. Technol., 2020, 1, 025008
DOI: 10.1088/2632-2153/ab891b

Matthew C. Robinson, Robert C. Glen and Alpha A. Lee
J Comput Aided Mol Des, 2020, 34, 717
DOI: 10.1007/s10822-019-00274-0

Kyoungyeul Lee and Dongsup Kim
Genes, 2019, 10, 906
DOI: 10.3390/genes10110906

Linlin Zhang, Chunping Ouyang, Fuyu Hu, Yongbin Liu and Zheng Gao
Data Intelligence, 2023, 5, 475
DOI: 10.1162/dint_a_00149

Han Li, Xinyi Zhao, Shuya Li, Fangping Wan, Dan Zhao and Jianyang Zeng
iScience, 2022, 25, 105231
DOI: 10.1016/j.isci.2022.105231

Qiang Shi, Weiya Chen, Siqi Huang, Yan Wang and Zhidong Xue
Briefings in Bioinformatics, 2021, 22, 194
DOI: 10.1093/bib/bbz156

Jan‐Joris Devogelaer, Hugo Meekes, Paul Tinnemans, Elias Vlieg and René de Gelder
Angew Chem Int Ed, 2020, 59, 21711
DOI: 10.1002/anie.202009467

Karolina Kwapien, Eva Nittinger, Jiazhen He, Christian Margreitter, Alexey Voronov and Christian Tyrchan
ACS Omega, 2022, 7, 26573
DOI: 10.1021/acsomega.2c02738

Xiao Luo, Wei Ju, Meng Qu, Yiyang Gu, Chong Chen, Minghua Deng, Xian-Sheng Hua and Ming Zhang
IEEE Trans. Neural Netw. Learning Syst., 2024, 35, 899
DOI: 10.1109/TNNLS.2022.3177775

Sally R. Ellingson, Brian Davis and Jonathan Allen
Biochimica et Biophysica Acta (BBA) - General Subjects, 2020, 1864, 129545
DOI: 10.1016/j.bbagen.2020.129545

Xinchen Jiang, Lu Wen, Wenshui Li, Deng Que and Lu Ming
Front. Pharmacol., 2025, 16
DOI: 10.3389/fphar.2025.1596216

Rıza Özçelik, Hakime Öztürk, Arzucan Özgür and Elif Ozkirimli
Molecular Informatics, 2021, 40
DOI: 10.1002/minf.202000212

Chloe Markey, Samuel Croset, Olivia Ruth Woolley, Can Martin Buldun, Christian Koch, Daniel Koller and Daniel Reker
Nat Comput Sci, 2024, 4, 96
DOI: 10.1038/s43588-024-00594-8

Jamal Shamsara
Chem Biol Drug Des, 2021, 97, 930
DOI: 10.1111/cbdd.13819

M. K. G. Abbas, Abrar Rassam, Fatima Karamshahi, Rehab Abunora and Maha Abouseada
ChemBioChem, 2024, 25
DOI: 10.1002/cbic.202300816

Zhihong Liu, Jiewen Du, Jiansong Fang, Yulong Yin, Guohuan Xu and Liwei Xie
Database, 2019, 2019
DOI: 10.1093/database/baz104

Elena L. Cáceres, Nicholas C. Mew and Michael J. Keiser
J. Chem. Inf. Model., 2020, 60, 5957
DOI: 10.1021/acs.jcim.0c00565

Angela Cesaro, Samuel C. Hoffman, Payel Das and Cesar de la Fuente-Nunez
npj Antimicrob Resist, 2025, 3
DOI: 10.1038/s44259-024-00068-x

David Z Huang, Valentina L Kouznetsova and Igor F Tsigelny
Phys. Biol., 2020, 17, 036003
DOI: 10.1088/1478-3975/ab6819