A deep convolutional neural network for the estimation of gas chromatographic retention indices

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

PubChem 2019 update: improved access to chemical data

Sunghwan Kim, Jie Chen, Tiejun Cheng et al. · Nucleic Acids Research · 2018 · 3.4K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +13

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

ACS Central Science · 2018 · 3K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

Rafael Gómez‐Bombarelli, Jennifer N. Wei, David Duvenaud et al. · Cambridge University Engineering Department Publications Database · 2018 · 2K citations · Full text

Pharmacy, Chemistry, Computational Chemistry +16

Molecular graph convolutions: moving beyond fingerprints

Steven Kearnes, Kevin McCloskey, Marc Berndl et al. · Journal of Computer-Aided Molecular Design · 2016 · 1.7K citations · Full text

Natural Sciences, Physics, Combinatorial Chemistry +7