Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

Exploring chemical space using natural language processing methodologies for drug discovery

(2020) Hakime Öztürk et al.   DRUG DISCOVERY TODAY

Visualization of very large high-dimensional data sets as minimum spanning trees

(2020) Daniel Probst et al.   Journal of Cheminformatics

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

(2020) Michael E. Fortunato et al.   Journal of Chemical Information and Modeling

Automatic mapping of atoms across both simple and complex chemical reactions

(2019) Wojciech Jaworski et al.   Nature Communications

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

Synthetic organic chemistry driven by artificial intelligence

(2019) A. Filipa de Almeida et al.   Nature Reviews Chemistry

Exploration of Ring Rearrangement Metathesis Reaction: A General and Flexible Approach for the Rapid Construction [5,n]-Fused Bicyclic Systems en Route to Linear Triquinanes

(2018) Ranjan Kumar Acharyya et al.   JOURNAL OF ORGANIC CHEMISTRY

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

(2018) Tomasz Klucznik et al.   Chem

Planning chemical syntheses with deep neural networks and symbolic AI

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

Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D

(2017) German A. Preciat Gonzalez et al.   Journal of Cheminformatics

Prediction of Organic Reaction Outcomes Using Machine Learning

(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

Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm

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

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

Ugi and Passerini Reactions of Biocatalytically Derived Chiral Aldehydes: Application to the Synthesis of Bicyclic Pyrrolidines and of Antiviral Agent Telaprevir

(2015) Lisa Moni et al.   JOURNAL OF ORGANIC CHEMISTRY

ReactionMap: An Efficient Atom-Mapping Algorithm for Chemical Reactions

(2013) David Fooshee et al.   Journal of Chemical Information and Modeling

Automatic reaction mapping and reaction center detection

(2013) William Lingran Chen et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Diastereoselective Total Synthesis of (±)-Schindilactone A, Part 1: Construction of the ABC and FGH Ring Systems and Initial Attempts to Construct the CDEF Ring System

(2012) Tian-Wen Sun et al.   Chemistry-An Asian Journal

Accurate Atom-Mapping Computation for Biochemical Reactions

(2012) Mario Latendresse et al.   Journal of Chemical Information and Modeling

Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization

(2011) Eric L. First et al.   Journal of Chemical Information and Modeling

Synthesis of Benzodiquinanes via Tandem Palladium-Catalyzed Semipinacol Rearrangement and Direct Arylation

(2010) Angelika Schweinitz et al.   ORGANIC LETTERS

Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database

(2008) Joannis Apostolakis et al.   Journal of Chemical Information and Modeling

Automatic Determination of Reaction Mappings and Reaction Center Information. 1. The Imaginary Transition State Energy Approach

(2008) Robert Körner et al.   Journal of Chemical Information and Modeling

Stereoselective Construction of an Unprecedented 7−8 Fused Ring System in Micrandilactone A by [3,3]-Sigmatropic Rearrangement

(2008) Yan-Dong Zhang et al.   ORGANIC LETTERS