Linguistic measures of chemical diversity and the “keywords” of molecular collections

THIRTY YEARS OF GRAPH MATCHING IN PATTERN RECOGNITION

Donatello Conte, Pasquale Foggia, Carlo Sansone et al. · International Journal of Pattern Recognition and Artificial Intelligence · 2004 · 1.4K citations

Engineering, Structural Pattern Recognition, Network Analysis +16

Molecular Similarity in Medicinal Chemistry

Gerald M. Maggiora, Martin Vogt, Dagmar Stumpfe et al. · Journal of Medicinal Chemistry · 2013 · 674 citations

Molecular Recognition, Medicinal Chemistry, Similarity Measures +14

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

Ajay, W. Patrick Walters, Mark A. Murcko · Journal of Medicinal Chemistry · 1998 · 482 citations

Pharmaceutical Science, Engineering, Machine Learning +20

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

Philippe Schwaller, Théophile Gaudin, Dávid Lányi et al. · Chemical Science · 2018 · 461 citations · Full text

Structured Prediction, Engineering, Machine Learning +20

Maximum common subgraph isomorphism algorithms for the matching of chemical structures

John W. Raymond, Peter Willett · Journal of Computer-Aided Molecular Design · 2002 · 414 citations