A simple compound prioritization method for drug discovery considering multi-target binding

Alžbeta Kubincová and David L. Mobley

Digital Discovery, 2026, 5, 1204
DOI: 10.1039/D5DD00464K

iSIM: instant similarity

Kenneth López-Pérez, Taewon D. Kim and Ramón Alain Miranda-Quintana

Digital Discovery, 2024, 3, 1160
DOI: 10.1039/D4DD00041B

Evolutionary Multiobjective Molecule Optimization in an Implicit Chemical Space

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

Artificial Intelligence in Molecular Optimization: Current Paradigms and Future Frontiers

Xin Xia, Yajie Zhang, Xiangxiang Zeng, Xingyi Zhang, Chunhou Zheng and Yansen Su

IJMS, 2025, 26, 4878
DOI: 10.3390/ijms26104878

Optimization of Gas-Liquid Sulfonation in Cross-Shaped Microchannels for α-Olefin Sulfonate Synthesis

Yao Li, Yingxin Mu, Muxuan Qin, Wei Zhang and Wenjin Zhou

Micromachines, 2025, 16, 638
DOI: 10.3390/mi16060638

Directional multiobjective optimization of metal complexes at the billion-system scale

Hannes Kneiding, Ainara Nova and David Balcells

Nat Comput Sci, 2024, 4, 263
DOI: 10.1038/s43588-024-00616-5

Deep Generative Models in De Novo Drug Molecule Generation

Chao Pang, Jianbo Qiao, Xiangxiang Zeng, Quan Zou and Leyi Wei

J. Chem. Inf. Model., 2024, 64, 2174
DOI: 10.1021/acs.jcim.3c01496

CONSMI: Contrastive Learning in the Simplified Molecular Input Line Entry System Helps Generate Better Molecules

Ying Qian, Minghua Shi and Qian Zhang

Molecules, 2024, 29, 495
DOI: 10.3390/molecules29020495

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Timothy B. Dunn, Edgar López‐López, Taewon David Kim, José L. Medina‐Franco and Ramón Alain Miranda‐Quintana

Molecular Informatics, 2023, 42
DOI: 10.1002/minf.202300056

Multi-objective molecular generation via clustered Pareto-based reinforcement learning

Jing Wang and Fei Zhu

Neural Networks, 2024, 179, 106596
DOI: 10.1016/j.neunet.2024.106596

Optimal retrofit of extractive distillation to hybrid distillation/crystallization scheme: Modeling and validation

Peng Shi, Weiye Chen, Jiali Dong, Tuo Yao, Kangli Li, Zhenguo Gao, Zhenxing Zhu and Junbo Gong

Chemical Engineering Journal, 2025, 521, 166594
DOI: 10.1016/j.cej.2025.166594

Molecular Optimization Based on a Monte Carlo Tree Search and Multiobjective Genetic Algorithm

Chong Zhang, Cai Dai and Xiujuan Lei

J. Chem. Inf. Model., 2025, 65, 5973
DOI: 10.1021/acs.jcim.5c00584

CMOMO: a deep multi-objective optimization framework for constrained molecular multi-property optimization

Xin Xia, Yajie Zhang, Xiangxiang Zeng, Xingyi Zhang, Chunhou Zheng and Yansen Su

Briefings in Bioinformatics, 2025, 26
DOI: 10.1093/bib/bbaf335

Modeling and validation of multi-objective optimization for mixed xylene hybrid distillation/crystallization process

Weiye Chen, Tuo Yao, Jian Liu, Muyang Li, Shengzhe Jia, Zhenguo Gao and Junbo Gong

Separation and Purification Technology, 2025, 354, 128778
DOI: 10.1016/j.seppur.2024.128778

Hybrid evolutionary framework with multiple fragmentation strategies and reinforcement learning for multi-objective molecule generation

Meijia Song, Lian Shen, Heming Jia, Juan Liu and Xiangrong Liu

Swarm and Evolutionary Computation, 2026, 105, 102406
DOI: 10.1016/j.swevo.2026.102406

Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules

Masato Sumita, Shoichi Ishida, Kazuki Yoshizoe, Ryo Tamura, Kei Terayama and Koji Tsuda

Chem. Rev., 2026, 126, 3007
DOI: 10.1021/acs.chemrev.5c00689

Benford’s Law and distributions for better drug design

Alfonso T. García-Sosa

Expert Opinion on Drug Discovery, 2024, 19, 131
DOI: 10.1080/17460441.2023.2277342

AutoLead: An LLM-Guided Bayesian Optimization Framework for Multi-Objective Lead Optimization

Yiming Zhang, Jun Jin Choong, Kaushalya Madhawa and Keisuke Ozawa

J. Chem. Inf. Model., 2026, 66, 5091
DOI: 10.1021/acs.jcim.6c00148

Uncertainty quantification with graph neural networks for efficient molecular design

Lung-Yi Chen and Yi-Pei Li

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-58503-0

Adaptive space search-based molecular evolution optimization algorithm

Fei Wang, Xianglong Cheng, Xin Xia, Chunhou Zheng, Yansen Su and Xin Gao

Bioinformatics, 2024, 40
DOI: 10.1093/bioinformatics/btae446

Multi-Objective Drug Molecule Optimization Based on Tanimoto Crowding Distance and Acceptance Probability

Yuxin Wang, Cai Dai and Xiujuan Lei

Pharmaceuticals, 2025, 18, 1227
DOI: 10.3390/ph18081227

An efficient dominance decomposition-based deep graph evolutionary algorithm for the expensive multi-objective optimization

Xing Cai, Tong Zhang and Zhen Cui

Expert Systems with Applications, 2026, 312, 131379
DOI: 10.1016/j.eswa.2026.131379

Artificial intelligence in multi-objective drug design

Sohvi Luukkonen, Helle W. van den Maagdenberg, Michael T.M. Emmerich and Gerard J.P. van Westen

Current Opinion in Structural Biology, 2023, 79, 102537
DOI: 10.1016/j.sbi.2023.102537

Computer-aided multi-objective optimization in small molecule discovery

Jenna C. Fromer and Connor W. Coley

Patterns, 2023, 4, 100678
DOI: 10.1016/j.patter.2023.100678

A Survey on Evolutionary Computation-Based Drug Discovery

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

Leveraging Adaptive Evolutionary Optimization for Drug Molecular Design Involving Many Properties

Xin Xia, Xiangxiang Zeng, Xingyi Zhang, Chunhou Zheng, Yajie Zhang and Yansen Su

Big Data Min. Anal., 2026, 9, 143
DOI: 10.26599/BDMA.2025.9020042

Determining best practices for using genetic algorithms in molecular discovery

Brianna L. Greenstein, Danielle C. Elsey and Geoffrey R. Hutchison

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0158053

Kenneth López-Pérez, Juan F. Avellaneda-Tamayo, Lexin Chen, Edgar López-López, K. Eurídice Juárez-Mercado, José L. Medina-Franco and Ramón Alain Miranda-Quintana

Artificial Intelligence Chemistry, 2024, 2, 100077
DOI: 10.1016/j.aichem.2024.100077

Selector: A General Python Library for Diverse Subset Selection

Fanwang Meng, Marco Martínez González, Valerii Chuiko, Alireza Tehrani, Abdul Rahman Al Nabulsi, Abigail Broscius, Hasan Khaleel, Kenneth López-Pérez, Ramón Alain Miranda-Quintana, Paul W. Ayers and Farnaz Heidar-Zadeh

J. Chem. Inf. Model., 2026, 66, 1275
DOI: 10.1021/acs.jcim.5c01499

Multi-and many-objective optimization: present and future in de novo drug design

Jaqueline S. Angelo, Isabella A. Guedes, Helio J. C. Barbosa and Laurent E. Dardenne

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1288626