Predicting reaction performance in C–N cross-coupling using machine learning

Photocatalytic Cross-Dehydrogenative Amination Reactions between Phenols and Diarylamines

(2017) Yating Zhao et al.   ACS Catalysis

Prediction of Organic Reaction Outcomes Using Machine Learning

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

Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?

(2017) G. Skoraczyński et al.   Scientific Reports

The Development of Multidimensional Analysis Tools for Asymmetric Catalysis and Beyond

(2016) Matthew S. Sigman et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computer-Assisted Synthetic Planning: The End of the Beginning

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

Anthranil: An Aminating Reagent Leading to Bifunctionality for Both C(sp3)−H and C(sp2)−H under Rhodium(III) Catalysis

(2016) Songjie Yu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions

(2016) Paula Ruiz-Castillo et al.   CHEMICAL REVIEWS

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods

(2016) Peter S. Kutchukian et al.   Chemical Science

Neural Networks for the Prediction of Organic Chemistry Reactions

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

Intermolecular Reaction Screening as a Tool for Reaction Evaluation

(2015) Karl D. Collins et al.   ACCOUNTS OF CHEMICAL RESEARCH

Palladium-Catalyzed Direct CH Arylation of Isoxazoles at the 5-Position

(2015) Masashi Shigenobu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Machine-learning approaches in drug discovery: methods and applications

(2015) Antonio Lavecchia   DRUG DISCOVERY TODAY

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

A data-intensive approach to mechanistic elucidation applied to chiral anion catalysis

(2015) A. Milo et al.   SCIENCE

Machine learning: Trends, perspectives, and prospects

(2015) M. I. Jordan et al.   SCIENCE

Stable Nickel(0) Phosphites as Catalysts for CN Cross-Coupling Reactions

(2014) Sven S. Kampmann et al.   ADVANCED SYNTHESIS & CATALYSIS

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

(2014) Maykel Cruz-Monteagudo et al.   DRUG DISCOVERY TODAY

Analysis of the Structural Diversity, Substitution Patterns, and Frequency of Nitrogen Heterocycles among U.S. FDA Approved Pharmaceuticals

(2014) Edon Vitaku et al.   JOURNAL OF MEDICINAL CHEMISTRY

Interrogating selectivity in catalysis using molecular vibrations

(2014) Anat Milo et al.   NATURE

Contemporary screening approaches to reaction discovery and development

(2014) Karl D. Collins et al.   Nature Chemistry

Designer substrate library for quantitative, predictive modeling of reaction performance

(2014) E. N. Bess et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

(2014) A. Buitrago Santanilla et al.   SCIENCE

Descriptor Selection Methods in Quantitative Structure–Activity Relationship Studies: A Review Study

(2013) Mohsen Shahlaei   CHEMICAL REVIEWS

Synthesis of Benzidine Derivatives via FeCl3·6H2O-Promoted Oxidative Coupling of Anilines

(2013) Xuege Ling et al.   JOURNAL OF ORGANIC CHEMISTRY

Screening of New Additives of Active-Carbon-Supported Heteropoly Acid Catalyst for Friedel–Crafts Reaction by Gaussian Process Regression

(2011) Kohji Omata   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Learning to Predict Chemical Reactions

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

A Systematic Investigation of Quaternary Ammonium Ions as Asymmetric Phase-Transfer Catalysts. Application of Quantitative Structure Activity/Selectivity Relationships

(2011) Scott E. Denmark et al.   JOURNAL OF ORGANIC CHEMISTRY

Palladium-Catalyzed Amination of Aromatic C−H Bonds with Oxime Esters

(2010) Yichen Tan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand-Free-Palladium-Catalyzed Direct 4-Arylation of Isoxazoles Using Aryl Bromides

(2009) Yacoub Fall et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY