EarlGAN: An enhanced actor–critic reinforcement learning agent-driven GAN for de novo drug design

Dropout: a simple way to prevent neural networks from overfitting

Nitish Srivastava, Geoffrey E. Hinton, Alex Krizhevsky et al. · 2014 · 34.3K citations

Computing, Computer Science, Artificial Intelligence +12

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

David Weininger · Journal of Chemical Information and Computer Sciences · 1988 · 7.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

ZINC: A Free Tool to Discover Chemistry for Biology

John J. Irwin, Teague Sterling, Michael M. Mysinger et al. · Journal of Chemical Information and Modeling · 2012 · 2.6K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +15

SeqGAN: Sequence Generative Adversarial Nets with Policy Gradient

Lantao Yu, Weinan Zhang, Jun Wang et al. · Proceedings of the AAAI Conference on Artificial Intelligence · 2017 · 2.3K citations · Full text

Computing, Computer Science, Algorithms +13

Quantifying the chemical beauty of drugs

G. Richard Bickerton, Gaia V. Paolini, Jérémy Besnard et al. · Nature Chemistry · 2012 · 2.3K citations

Pharmacy, Medicinal Chemistry, Pharmaceutical Analysis +12