Planning chemical syntheses with deep neural networks and symbolic AI

Structure–reactivity modeling using mixture-based representation of chemical reactions

(2017) Pavel Polishchuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models

(2017) Bowen Liu et al.   ACS Central Science

Computer-Assisted Retrosynthesis Based on Molecular Similarity

(2017) Connor W. Coley 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

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computing organic stereoselectivity – from concepts to quantitative calculations and predictions

(2016) Qian Peng et al.   CHEMICAL SOCIETY REVIEWS

Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis

(2016) Arkadii I. Lin et al.   Journal of Chemical Information and Modeling

De Novo Design at the Edge of Chaos

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

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

Neural Networks for the Prediction of Organic Chemistry Reactions

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

Organic Synthesis: March of the Machines

(2015) Steven V. Ley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Design, Synthesis and Biological Evaluation of Novel Benzopyran Sulfonamide Derivatives as 5-HT6 Receptor Ligands

(2015) Ramakrishna V.S. Nirogi et al.   ASIAN JOURNAL OF CHEMISTRY

Discovery and structural diversity of the hepatitis C virus NS3/4A serine protease inhibitor series leading to clinical candidate IDX320

(2015) Christophe C. Parsy et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Dehydrogenative TEMPO-Mediated Formation of Unstable Nitrones: Easy Access toN-Carbamoyl Isoxazolines

(2015) Andrea Gini et al.   CHEMISTRY-A EUROPEAN JOURNAL

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

(2015) G. Marcou et al.   Journal of Chemical Information and Modeling

Route Design in the 21st Century: The ICSYNTH Software Tool as an Idea Generator for Synthesis Prediction

(2015) Anders Bøgevig et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

A robustness screen for the rapid assessment of chemical reactions

(2013) Karl D. Collins et al.   Nature Chemistry

Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration

(2012) Clara D. Christ et al.   Journal of Chemical Information and Modeling

A Survey of Monte Carlo Tree Search Methods

(2012) Cameron B. Browne et al.   IEEE Transactions on Computational Intelligence and AI in Games

The enumeration of chemical space

(2012) Jean-Louis Reymond et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multi-armed bandits with episode context

(2011) Christopher D. Rosin   ANNALS OF MATHEMATICS AND ARTIFICIAL INTELLIGENCE

Learning to Predict Chemical Reactions

(2011) Matthew A. Kayala et al.   Journal of Chemical Information and Modeling

Computer-aided synthesis design: 40 years on

(2011) Anthony Cook et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Knowledge-Based Approach tode NovoDesign Using Reaction Vectors

(2009) Hina Patel et al.   Journal of Chemical Information and Modeling

Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation

(2009) James Law et al.   Journal of Chemical Information and Modeling

Machine learning of chemical reactivity from databases of organic reactions

(2009) Gonçalo V. S. M. Carrera et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics