Cross Reference Logo
Citations to this article as recorded by CrossRef and RSC Journals (149 citations).

Bhuvanesh Sridharan, Manan Goel and U. Deva Priyakumar
Chem. Commun., 2022, 58, 5316
DOI: 10.1039/D1CC07035E

Ravi S. Hegde
Nanoscale Adv., 2020, 2, 1007
DOI: 10.1039/C9NA00656G

AkshatKumar Nigam, Robert Pollice and Alán Aspuru-Guzik
Digital Discovery, 2022, 1, 390
DOI: 10.1039/D2DD00003B

Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn and Alán Aspuru-Guzik
Chem. Sci., 2021, 12, 14792
DOI: 10.1039/D1SC01545A

Paula A. Marin Zapata, Oscar Méndez-Lucio, Tuan Le, Carsten Jörn Beese, Jörg Wichard, David Rouquié and Djork-Arné Clevert
Digital Discovery, 2023, 2, 91
DOI: 10.1039/D2DD00081D

Maxime Langevin, Marc Bianciotto and Rodolphe Vuilleumier
Digital Discovery, 2024, 3, 2572
DOI: 10.1039/D4DD00105B

Kei Terayama, Masato Sumita, Ryo Tamura, Daniel T. Payne, Mandeep K. Chahal, Shinsuke Ishihara and Koji Tsuda
Chem. Sci., 2020, 11, 5959
DOI: 10.1039/D0SC00982B

Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
Chem. Sci., 2020, 11, 10378
DOI: 10.1039/D0SC03115A

Julian Cremer, Tuan Le, Frank Noé, Djork-Arné Clevert and Kristof T. Schütt
Chem. Sci., 2024, 15, 14954
DOI: 10.1039/D4SC03523B

Alan E. Bilsland, Angelo Pugliese and Justin Bower
RSC Med. Chem., 2022, 13, 1205
DOI: 10.1039/D2MD00152G

Lauren L. Grant and Clarissa S. Sit
RSC Med. Chem., 2021, 12, 1273
DOI: 10.1039/D1MD00074H

Ravipas Aphikulvanich, Natapol Pornputtapong and Duangdao Wichadakul
RSC Adv., 2023, 13, 36048
DOI: 10.1039/D3RA03954D

Anirudh Jain, Markus Heinonen, Heikki Käsnänen, Julius Sipilä and Samuel Kaski
Mach. Learn.: Sci. Technol., 2025, 6, 025042
DOI: 10.1088/2632-2153/add8e0

Gregory W. Kyro, Anton Morgunov, Rafael I. Brent and Victor S. Batista
J. Chem. Inf. Model., 2024, 64, 653
DOI: 10.1021/acs.jcim.3c01456

Lung-Yi Chen and Yi-Pei Li
Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-58503-0

Dylan M. Anstine and Olexandr Isayev
J. Am. Chem. Soc., 2023, 145, 8736
DOI: 10.1021/jacs.2c13467

Di-Fan Liu, Yong-Xin Zhang, Wen-Zhuo Dong, Qi-Kun Feng, Shao-Long Zhong and Zhi-Min Dang
J. Chem. Inf. Model., 2023, 63, 7669
DOI: 10.1021/acs.jcim.3c01572

Alan Kerstjens and Hans De Winter
J Comput Aided Mol Des, 2024, 38
DOI: 10.1007/s10822-024-00549-1

Ningfeng Liu, Hongwei Jin, Liangren Zhang and Zhenming Liu
Health Data Sci, 2023, 3
DOI: 10.34133/hds.0092

Maximilian Beckers, Noé Sturm, Finton Sirockin, Nikolas Fechner and Nikolaus Stiefl
J. Med. Chem., 2023, 66, 14047
DOI: 10.1021/acs.jmedchem.3c01083

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

Chuan Li, Chenghui Wang, Ming Sun, Yan Zeng, Yuan Yuan, Qiaolin Gou, Guangchuan Wang, Yanzhi Guo and Xuemei Pu
J. Chem. Inf. Model., 2022, 62, 4873
DOI: 10.1021/acs.jcim.2c00997

Lijuan Yang, Guanghui Yang, Zhitong Bing, Yuan Tian, Yuzhen Niu, Liang Huang and Lei Yang
ACS Omega, 2021, 6, 33864
DOI: 10.1021/acsomega.1c05145

Mingyuan Xu and Hongming Chen
J. Chem. Inf. Model., 2023, 63, 7067
DOI: 10.1021/acs.jcim.3c01626

Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky and Ola Engkvist
J Cheminform, 2021, 13
DOI: 10.1186/s13321-021-00497-0

Jules Leguy, Thomas Cauchy, Marta Glavatskikh, Béatrice Duval and Benoit Da Mota
J Cheminform, 2020, 12
DOI: 10.1186/s13321-020-00458-z

Hannes Kneiding, Ainara Nova and David Balcells
Nat Comput Sci, 2024, 4, 263
DOI: 10.1038/s43588-024-00616-5

Yujing Zhao, Qilei Liu, Xinyuan Wu, Lei Zhang, Jian Du and Qingwei Meng
AIChE Journal, 2022, 68
DOI: 10.1002/aic.17748

Xianliang Liu, Jiawei Luo, Xinyan Wang, Yang Zhang and Junjie Chen
Briefings in Bioinformatics, 2024, 26
DOI: 10.1093/bib/bbae715

Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T. Schütt, Alexandre Tkatchenko and Klaus-Robert Müller
Chem. Rev., 2021, 121, 10142
DOI: 10.1021/acs.chemrev.0c01111

Kaifu Gao, Duc Duy Nguyen, Meihua Tu and Guo-Wei Wei
J. Chem. Inf. Model., 2020, 60, 5682
DOI: 10.1021/acs.jcim.0c00599

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma and Kei Terayama
Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-57582-3

Hyunseung Kim, Jonggeol Na and Won Bo Lee
J. Chem. Inf. Model., 2021, 61, 5804
DOI: 10.1021/acs.jcim.1c01289

Morgan Thomas, Noel M. O’Boyle, Andreas Bender and Chris de Graaf
J Cheminform, 2022, 14
DOI: 10.1186/s13321-022-00646-z

Siyu Long, Jianyu Wu, Yi Zhou, Fan Sha and Xinyu Dai
Neurocomputing, 2025, 614, 128838
DOI: 10.1016/j.neucom.2024.128838

Nianzu Yang, Huaijin Wu, Kaipeng Zeng, Yang Li, Siyuan Bao and Junchi Yan
Fundamental Research, 2024
DOI: 10.1016/j.fmre.2024.11.027

Chun Zhang, Liangxu Xie, Xiaohua Lu, Rongzhi Mao, Lei Xu and Xiaojun Xu
Molecules, 2024, 29, 1499
DOI: 10.3390/molecules29071499

Zhongju Yuan, Genghui Li, Zhenkun Wang, Jianyong Sun and Ran Cheng
IEEE Trans. Emerg. Top. Comput. Intell., 2023, 7, 1010
DOI: 10.1109/TETCI.2021.3139802

Morgan Thomas, Robert T. Smith, Noel M. O’Boyle, Chris de Graaf and Andreas Bender
J Cheminform, 2021, 13
DOI: 10.1186/s13321-021-00516-0

Hanfeng Zhai, Hongxia Hao and Jingjie Yeo
APL Materials, 2024, 12
DOI: 10.1063/5.0177266

Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Joshua T. Berryman, Alexandre Tkatchenko and Klaus-Robert Müller
Sci. Adv., 2024, 10
DOI: 10.1126/sciadv.adn4397

Minh-Tri Nguyen, Thin Nguyen and Truyen Tran
Int J Data Sci Anal, 2023, 16, 301
DOI: 10.1007/s41060-022-00371-8

Fernando D. Prieto-Martínez, Eli Fernández-de Gortari, José L. Medina-Franco and L. Michel Espinoza-Fonseca
Artificial Intelligence in the Life Sciences, 2021, 1, 100008
DOI: 10.1016/j.ailsci.2021.100008

William J. Godinez, Eric J. Ma, Alexander T. Chao, Luying Pei, Peter Skewes-Cox, Stephen M. Canham, Jeremy L. Jenkins, Joseph M. Young, Eric J. Martin and W. Armand Guiguemde
Nat Mach Intell, 2022, 4, 180
DOI: 10.1038/s42256-022-00448-w

Xinyue Gao, Natalia Baimacheva and Joao Aires-de-Sousa
Molecules, 2024, 29, 3969
DOI: 10.3390/molecules29163969

Karl Grantham, Muhetaer Mukaidaisi, Hsu Kiang Ooi, Mohammad Sajjad Ghaemi, Alain Tchagang and Yifeng Li
IEEE Comput. Intell. Mag., 2022, 17, 14
DOI: 10.1109/MCI.2022.3155308

Jonghwan Choi, Sangmin Seo, Seungyeon Choi, Shengmin Piao, Chihyun Park, Sung Jin Ryu, Byung Ju Kim and Sanghyun Park
Computers in Biology and Medicine, 2023, 157, 106721
DOI: 10.1016/j.compbiomed.2023.106721

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

Mauro Tucci, Sami Barmada, Alessandro Formisano and Dimitri Thomopulos
Electronics, 2021, 10, 2185
DOI: 10.3390/electronics10182185

Samuel C. Hoffman, Vijil Chenthamarakshan, Kahini Wadhawan, Pin-Yu Chen and Payel Das
Nat Mach Intell, 2021, 4, 21
DOI: 10.1038/s42256-021-00422-y

Jacques Boitreaud, Vincent Mallet, Carlos Oliver and Jérôme Waldispühl
J. Chem. Inf. Model., 2020, 60, 5658
DOI: 10.1021/acs.jcim.0c00833

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma and Kei Terayama
J. Chem. Inf. Model., 2022, 62, 5351
DOI: 10.1021/acs.jcim.2c00787

Hongsong Feng, Rui Wang, Chang-Guo Zhan and Guo-Wei Wei
J. Med. Chem., 2023, 66, 12479
DOI: 10.1021/acs.jmedchem.3c01053

Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki and Yasushi Okuno
J. Chem. Inf. Model., 2021, 61, 3304
DOI: 10.1021/acs.jcim.1c00679

SM Bargeen Alam Turzo, Eric R. Hantz and Steffen Lindert
QRB Discovery, 2022, 3
DOI: 10.1017/qrd.2022.12

Yuhang Xia, Yongkang Wang, Zhiwei Wang and Wen Zhang
Quant. Biol., 2024, 12, 15
DOI: 10.1002/qub2.30

A N M Nafiz Abeer, Nathan M. Urban, M. Ryan Weil, Francis J. Alexander and Byung-Jun Yoon
Patterns, 2024, 5, 101042
DOI: 10.1016/j.patter.2024.101042

Marta Bon, Alan Bilsland, Justin Bower and Kirsten McAulay
Molecular Oncology, 2022, 16, 3761
DOI: 10.1002/1878-0261.13277

Alan E. Bilsland, Kirsten McAulay, Ryan West, Angelo Pugliese and Justin Bower
J. Chem. Inf. Model., 2021, 61, 2547
DOI: 10.1021/acs.jcim.0c01226

Nicholas Aksamit, Jinqiang Hou, Yifeng Li and Beatrice Ombuki-Berman
BMC Bioinformatics, 2024, 25
DOI: 10.1186/s12859-024-05822-6

Hokyun Jeon, Jin Gyu Lee, Wonseok Shin, Hyunjun Ji, InSuk Joung and Hui Sun Lee
Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-12685-1

Teresa Maria Creanza, Giuseppe Lamanna, Pietro Delre, Marialessandra Contino, Nicola Corriero, Michele Saviano, Giuseppe Felice Mangiatordi and Nicola Ancona
J. Chem. Inf. Model., 2022, 62, 1411
DOI: 10.1021/acs.jcim.2c00205

Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller and Cecilia Clementi
Annu. Rev. Phys. Chem., 2020, 71, 361
DOI: 10.1146/annurev-physchem-042018-052331

Taylor R. Quinn, Kathryn A. Giblin, Clare Thomson, Jeffrey A. Boerth, Gayathri Bommakanti, Erin Braybrooke, Christina Chan, Alex J. Chinn, Erin Code, Caifeng Cui, Yukai Fan, Neil P. Grimster, Keishi Kohara, Michelle L. Lamb, Lina Ma, Adelphe M. Mfuh, Graeme R. Robb, Kevin J. Robbins, Marianne Schimpl, Haoran Tang, Jamie Ware, Gail L. Wrigley, Lin Xue, Yun Zhang, Huimin Zhu and Samantha J. Hughes
J. Med. Chem., 2024, 67, 14210
DOI: 10.1021/acs.jmedchem.4c01034

Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz and Sebastian Schneckener
J Comput Aided Mol Des, 2024, 38
DOI: 10.1007/s10822-023-00547-9

Daiki Erikawa, Nobuaki Yasuo and Masakazu Sekijima
J Cheminform, 2021, 13
DOI: 10.1186/s13321-021-00572-6

Yajie Zhang, Yongqi Tong, Xin Xia, Qingwen Wu and Yansen Su
Methods, 2024, 224, 71
DOI: 10.1016/j.ymeth.2024.02.005

Fabio Urbina and Sean Ekins
Artificial Intelligence in the Life Sciences, 2022, 2, 100031
DOI: 10.1016/j.ailsci.2022.100031

Takamasa Suzuki, Dian Ma, Nobuaki Yasuo and Masakazu Sekijima
J. Chem. Inf. Model., 2024, 64, 7291
DOI: 10.1021/acs.jcim.4c00759

Fabio Urbina, Christopher T. Lowden, J. Christopher Culberson and Sean Ekins
ACS Omega, 2022, 7, 18699
DOI: 10.1021/acsomega.2c01404

Shiyu Wang, Yuanqi Du, Xiaojie Guo, Bo Pan, Zhaohui Qin and Liang Zhao
ACM Comput. Surv., 2024, 56, 1
DOI: 10.1145/3648609

Sean Ekins and Thomas R. Lane
Neurotherapeutics, 2025, 22, e00624
DOI: 10.1016/j.neurot.2025.e00624

Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié and Joerg Wichard
Nat Commun, 2020, 11
DOI: 10.1038/s41467-019-13807-w

Yuxin Wang, Cai Dai and Xiujuan Lei
Pharmaceuticals, 2025, 18, 1227
DOI: 10.3390/ph18081227

Maud Parrot, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Brian Ross Atwood, Robin Fourcade, Yann Gaston-Mathé, Nicolas Do Huu and Quentin Perron
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00742-8

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

Minqi Jiang, Tim Rocktäschel and Edward Grefenstette
R. Soc. open sci., 2023, 10
DOI: 10.1098/rsos.230539

Emilie S. Henault, Maria H. Rasmussen and Jan H. Jensen
PeerJ Physical Chemistry, 2020, 2, e11
DOI: 10.7717/peerj-pchem.11

Maxime Langevin, Rodolphe Vuilleumier and Marc Bianciotto
J Cheminform, 2022, 14
DOI: 10.1186/s13321-022-00601-y

Kei Terayama, Masato Sumita, Ryo Tamura and Koji Tsuda
Acc. Chem. Res., 2021, 54, 1334
DOI: 10.1021/acs.accounts.0c00713

Jia-Cai Yi, Zi-Yi Yang, Wen-Tao Zhao, Zhi-Jiang Yang, Xiao-Chen Zhang, Cheng-Kun Wu, Ai-Ping Lu and Dong-Sheng Cao
Briefings in Bioinformatics, 2024, 25
DOI: 10.1093/bib/bbae008

Jenna C. Fromer and Connor W. Coley
Patterns, 2023, 4, 100678
DOI: 10.1016/j.patter.2023.100678

Sam Ade Jacobs, Tim Moon, Kevin McLoughlin, Derek Jones, David Hysom, Dong H Ahn, John Gyllenhaal, Pythagoras Watson, Felice C Lightstone, Jonathan E Allen, Ian Karlin and Brian Van Essen
The International Journal of High Performance Computing Applications, 2021, 35, 469
DOI: 10.1177/10943420211010930

Xin Xia, Yajie Zhang, Xiangxiang Zeng, Xingyi Zhang, Chunhou Zheng and Yansen Su
Briefings in Bioinformatics, 2025, 26
DOI: 10.1093/bib/bbaf335

Yaqin Li, Yongjin Xu and Yi Yu
Molecules, 2021, 26, 7257
DOI: 10.3390/molecules26237257

Tarek Khater, Sara Awni Alkhatib, Aamna AlShehhi, Charalampos Pitsalidis, Anna Maria Pappa, Son Tung Ngo, Vincent Chan and Vi Khanh Truong
J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-01059-4

Yuki Harada, Makoto Hatakeyama, Shuichi Maeda, Qi Gao, Kenichi Koizumi, Yuki Sakamoto, Yuuki Ono and Shinichiro Nakamura
ACS Omega, 2022, 7, 8581
DOI: 10.1021/acsomega.1c06453

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

Ke Yu, Shyam Visweswaran and Kayhan Batmanghelich
J. Chem. Inf. Model., 2020, 60, 5647
DOI: 10.1021/acs.jcim.0c00681

Chao Pang, Jianbo Qiao, Xiangxiang Zeng, Quan Zou and Leyi Wei
J. Chem. Inf. Model., 2024, 64, 2174
DOI: 10.1021/acs.jcim.3c01496

Xianggen Liu, Pengyong Li, Fandong Meng, Hao Zhou, Huasong Zhong, Jie Zhou, Lili Mou and Sen Song
Neurocomputing, 2021, 465, 310
DOI: 10.1016/j.neucom.2021.09.003

Agnieszka Ilnicka and Gisbert Schneider
Nat Comput Sci, 2023, 3, 922
DOI: 10.1038/s43588-023-00548-6

Anjie Qiao, Yuting Chen, Junjie Xie, Weifeng Huang, Hao Zhang, Qirui Deng, Jiahua Rao, Ji Deng, Fanbo Meng, Zhen Wang, Mingyuan Xu, Hongming Chen, Jiancong Xie, Shuangjia Zheng, Yuedong Yang, Guo-Bo Li and Jinping Lei
Briefings in Bioinformatics, 2025, 26
DOI: 10.1093/bib/bbaf345

Robin Winter, Joren Retel, Frank Noé, Djork-Arné Clevert, Andreas Steffen and Jan Gorodkin
Bioinformatics, 2020, 36, 4093
DOI: 10.1093/bioinformatics/btaa271

Lai Wei, Nihang Fu, Yuqi Song, Qian Wang and Jianjun Hu
J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00759-z

Jie Zhang and Hongming Chen
J. Chem. Inf. Model., 2022, 62, 3291
DOI: 10.1021/acs.jcim.2c00177

Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu and Alán Aspuru-Guzik
Patterns, 2022, 3, 100588
DOI: 10.1016/j.patter.2022.100588

Joshua Meyers, Benedek Fabian and Nathan Brown
Drug Discovery Today, 2021, 26, 2707
DOI: 10.1016/j.drudis.2021.05.019

Fan Hu, Dongqi Wang, Huazhen Huang, Yishen Hu and Peng Yin
J. Chem. Inf. Model., 2022, 62, 6046
DOI: 10.1021/acs.jcim.2c01180

Xin Xia, Yiping Liu, Chunhou Zheng, Xingyi Zhang, Qingwen Wu, Xin Gao, Xiangxiang Zeng and Yansen Su
J. Chem. Inf. Model., 2024, 64, 5161
DOI: 10.1021/acs.jcim.4c00031

Sisi Yuan, Chen Zhao, Lin Liu and Guifei Zhou
Methods, 2025, 239, 1
DOI: 10.1016/j.ymeth.2025.03.001

Keerthi Krishnan, Ryan Kassab, Steve Agajanian and Gennady Verkhivker
IJMS, 2022, 23, 11262
DOI: 10.3390/ijms231911262

Andreas H. Göller, Lara Kuhnke, Floriane Montanari, Anne Bonin, Sebastian Schneckener, Antonius ter Laak, Jörg Wichard, Mario Lobell and Alexander Hillisch
Drug Discovery Today, 2020, 25, 1702
DOI: 10.1016/j.drudis.2020.07.001

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum and Ola Engkvist
J Cheminform, 2022, 14
DOI: 10.1186/s13321-022-00599-3

Jan G. Rittig, Martin Ritzert, Artur M. Schweidtmann, Stefanie Winkler, Jana M. Weber, Philipp Morsch, Karl Alexander Heufer, Martin Grohe, Alexander Mitsos and Manuel Dahmen
AIChE Journal, 2023, 69
DOI: 10.1002/aic.17971

Sheriff Abouchekeir, Andrew Vu, Muhetaer Mukaidaisi, Karl Grantham, Alain Tchagang and Yifeng Li
Biosystems, 2022, 222, 104790
DOI: 10.1016/j.biosystems.2022.104790

Hongsong Feng, Kaifu Gao, Dong Chen, Li Shen, Alfred J Robison, Edmund Ellsworth and Guo-Wei Wei
J. Chem. Theory Comput., 2022, 18, 2703
DOI: 10.1021/acs.jctc.2c00002

Edgar López-López, Eli Fernández-de Gortari and José L. Medina-Franco
Drug Discovery Today, 2022, 27, 2353
DOI: 10.1016/j.drudis.2022.05.005

Manan Goel, Rishal Aggarwal, Bhuvanesh Sridharan, Pradeep Kumar Pal and U. Deva Priyakumar
WIREs Comput Mol Sci, 2023, 13
DOI: 10.1002/wcms.1637

Fabio Urbina, Thane Jones, Joshua S. Harris, Scott H. Snyder, Thomas R. Lane and Sean Ekins
ACS Chem. Neurosci., 2024, 15, 3078
DOI: 10.1021/acschemneuro.4c00405

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan and Esben Jannik Bjerrum
Nat Mach Intell, 2020, 2, 254
DOI: 10.1038/s42256-020-0174-5

Yuwei Yang, Zhenxing Wu, Xiaojun Yao, Yu Kang, Tingjun Hou, Chang-Yu Hsieh and Huanxiang Liu
J. Chem. Inf. Model., 2022, 62, 3191
DOI: 10.1021/acs.jcim.2c00671

Tiago Sousa, João Correia, Vítor Pereira and Miguel Rocha
J. Chem. Inf. Model., 2021, 61, 5343
DOI: 10.1021/acs.jcim.0c01496

Gregory W. Kyro, Matthew T. Martin, Eric D. Watt and Victor S. Batista
J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-00976-8

Michael Moret, Francesca Grisoni, Paul Katzberger and Gisbert Schneider
J. Chem. Inf. Model., 2022, 62, 1199
DOI: 10.1021/acs.jcim.2c00079

Giuseppe Felice Mangiatordi, Francesca Intranuovo, Pietro Delre, Francesca Serena Abatematteo, Carmen Abate, Mauro Niso, Teresa Maria Creanza, Nicola Ancona, Angela Stefanachi and Marialessandra Contino
J. Med. Chem., 2020, 63, 14448
DOI: 10.1021/acs.jmedchem.0c01357

Thomas E. Hadfield, Fergus Imrie, Andy Merritt, Kristian Birchall and Charlotte M. Deane
J. Chem. Inf. Model., 2022, 62, 2280
DOI: 10.1021/acs.jcim.1c01311

Sema Atasever
Med Chem Res, 2024, 33, 1465
DOI: 10.1007/s00044-024-03260-w

Sowmya Ramaswamy Krishnan, Navneet Bung, Sarveswara Rao Vangala, Rajgopal Srinivasan, Gopalakrishnan Bulusu and Arijit Roy
J. Chem. Inf. Model., 2022, 62, 5100
DOI: 10.1021/acs.jcim.1c01319

Yang Yu, Tingyang Xu, Jiawen Li, Yaping Qiu, Yu Rong, Zhen Gong, Xuemin Cheng, Liming Dong, Wei Liu, Jin Li, Dengfeng Dou and Junzhou Huang
ACS Omega, 2021, 6, 22945
DOI: 10.1021/acsomega.1c03613

Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos and Atanas Patronov
J. Chem. Inf. Model., 2020, 60, 5918
DOI: 10.1021/acs.jcim.0c00915

Lingling Shen, Jian Fang, Lulu Liu, Fei Yang, Jeremy L. Jenkins, Peter S. Kutchukian and He Wang
J Cheminform, 2024, 16
DOI: 10.1186/s13321-024-00829-w

Tensei Inukai, Aoi Yamato, Manato Akiyama and Yasubumi Sakakibara
Commun Chem, 2025, 8
DOI: 10.1038/s42004-025-01640-w

Thomas‐Martin Dutschmann, Valerie Schlenker and Knut Baumann
Molecular Informatics, 2024, 43
DOI: 10.1002/minf.202400018

Viraj Bagal, Rishal Aggarwal, P. K. Vinod and U. Deva Priyakumar
J. Chem. Inf. Model., 2022, 62, 2064
DOI: 10.1021/acs.jcim.1c00600

Yang Hua, Zhenhua Feng, Xiaoning Song, Hui Li, Tianyang Xu, Xiao-Jun Wu and Dong-Jun Yu
IEEE/ACM Trans. Comput. Biol. and Bioinf., 2024, 21, 2269
DOI: 10.1109/TCBB.2024.3457807

Quentin Perron, Olivier Mirguet, Hamza Tajmouati, Adam Skiredj, Anne Rojas, Arnaud Gohier, Pierre Ducrot, Marie‐Pierre Bourguignon, Patricia Sansilvestri‐Morel, Nicolas Do Huu, Françoise Gellibert and Yann Gaston‐Mathé
J Comput Chem, 2022, 43, 692
DOI: 10.1002/jcc.26826

Song Li, Chao Hu, Song Ke, Chenxing Yang, Jun Chen, Yi Xiong, Hao Liu and Liang Hong
J. Chem. Inf. Model., 2023, 63, 4207
DOI: 10.1021/acs.jcim.3c00587

Qiyuan Yu, Qiuzhen Lin, Junkai Ji, Wei Zhou, Shan He, Zexuan Zhu and Kay Chen Tan
IEEE Trans. Evol. Computat., 2025, 29, 676
DOI: 10.1109/TEVC.2024.3382145

Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen MacKinnon, Andreas Windemuth and Andrew E. Brereton
Applied AI Letters, 2020, 1
DOI: 10.1002/ail2.17

Varnavas D. Mouchlis, Antreas Afantitis, Angela Serra, Michele Fratello, Anastasios G. Papadiamantis, Vassilis Aidinis, Iseult Lynch, Dario Greco and Georgia Melagraki
IJMS, 2021, 22, 1676
DOI: 10.3390/ijms22041676

Atsushi Yoshimori, Hengwei Chen and Jürgen Bajorath
Future Med. Chem., 2023, 15, 119
DOI: 10.4155/fmc-2022-0315

Navneet Bung, Sowmya Ramaswamy Krishnan and Arijit Roy
J. Chem. Inf. Model., 2022, 62, 2685
DOI: 10.1021/acs.jcim.2c00462

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

Cheng-Hao Liu, Maksym Korablyov, Stanisław Jastrzębski, Paweł Włodarczyk-Pruszyński, Yoshua Bengio and Marwin Segler
J. Chem. Inf. Model., 2022, 62, 2293
DOI: 10.1021/acs.jcim.1c01476

Søren Ager Meldgaard, Jonas Köhler, Henrik Lund Mortensen, Mads-Peter V Christiansen, Frank Noé and Bjørk Hammer
Mach. Learn.: Sci. Technol., 2022, 3, 015008
DOI: 10.1088/2632-2153/ac3eb4

Fernanda I. Saldívar-González and José L. Medina-Franco
Expert Opinion on Drug Discovery, 2022, 17, 789
DOI: 10.1080/17460441.2022.2084608

Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu and U. Deva Priyakumar
J. Chem. Inf. Model., 2021, 61, 5815
DOI: 10.1021/acs.jcim.1c01341

Sukriti Singh and Raghavan B. Sunoj
iScience, 2022, 25, 104661
DOI: 10.1016/j.isci.2022.104661

Leah Frye, Sathesh Bhat, Karen Akinsanya and Robert Abel
Drug Discovery Today: Technologies, 2021, 39, 111
DOI: 10.1016/j.ddtec.2021.08.001

Shusuke Ito, Koki Muraoka and Akira Nakayama
Chem. Mater., 2025, 37, 2447
DOI: 10.1021/acs.chemmater.4c02726

Vendy Fialková, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej and Atanas Patronov
J. Chem. Inf. Model., 2022, 62, 2046
DOI: 10.1021/acs.jcim.1c00469

Fanjin Wang, Anthony Harker, Mohan Edirisinghe and Maryam Parhizkar
adv. intell. discov., 2025
DOI: 10.1002/aidi.202500087

Erin R. Claussen, P. Douglas Renfrew, Christian L. Müller and Kevin Drew
Proteins, 2024, 92, 343
DOI: 10.1002/prot.26619

Stefano Ribes, Eva Nittinger, Christian Tyrchan and Rocío Mercado
Artificial Intelligence in the Life Sciences, 2024, 6, 100114
DOI: 10.1016/j.ailsci.2024.100114

Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz and Marilia Valli
J Cheminform, 2022, 14
DOI: 10.1186/s13321-022-00661-0

Philippe Gantzer, Benoit Creton and Carlos Nieto-Draghi
J. Chem. Inf. Model., 2021, 61, 4245
DOI: 10.1021/acs.jcim.1c00803

Marco Foscato and Vidar R. Jensen
ACS Catal., 2020, 10, 2354
DOI: 10.1021/acscatal.9b04952

Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum, Markus Heinonen, Atanas Patronov, Samuel Kaski and Ola Engkvist
J Cheminform, 2022, 14
DOI: 10.1186/s13321-022-00667-8