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

Computational prediction of chemical reactions: current status and outlook

(2018) Ola Engkvist et al.   DRUG DISCOVERY TODAY

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

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models

(2017) Bowen Liu et al.   ACS Central Science

Prediction of Organic Reaction Outcomes Using Machine Learning

(2017) Connor W. Coley et al.   ACS Central Science

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment

(2016) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter

(2016) Nadine Schneider et al.   JOURNAL OF MEDICINAL CHEMISTRY

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity

(2015) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Organic Chemistry as a Language and the Implications of Chemical Linguistics for Structural and Retrosynthetic Analyses

(2014) Andrea Cadeddu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

(2014) Wendy A. Warr   Molecular Informatics

Stereoretentive Chlorination of Cyclic Alcohols Catalyzed by Titanium(IV) Tetrachloride: Evidence for a Front Side Attack Mechanism

(2013) Deboprosad Mondal et al.   JOURNAL OF ORGANIC CHEMISTRY

ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning

(2012) Matthew A. Kayala et al.   Journal of Chemical Information and Modeling