RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

(2020) Thomas J. Struble et al.   JOURNAL OF MEDICINAL CHEMISTRY

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

(2020) Samuel Genheden et al.   Journal of Cheminformatics

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

(2019) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

(2019) Philippe Schwaller et al.   ACS Central Science

Data-driven Chemical Reaction Prediction and Retrosynthesis

(2019) Vishnu H Nair et al.   CHIMIA

Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks

(2019) Shuangjia Zheng et al.   Journal of Chemical Information and Modeling

Machine Learning in Computer-Aided Synthesis Planning

(2018) Connor W. Coley et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computational prediction of chemical reactions: current status and outlook

(2018) Ola Engkvist et al.   DRUG DISCOVERY TODAY

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

(2018) Philippe Schwaller et al.   Chemical Science

Computational Chemical Synthesis Analysis and Pathway Design

(2018) Fan Feng et al.   Frontiers in Chemistry

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

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

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

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

Organic Synthesis: March of the Machines

(2015) Steven V. Ley 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

Computer-aided synthesis design: 40 years on

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

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

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