Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning

(2018) Matthew K. Nielsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2018) Derek T. Ahneman et al.   SCIENCE

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

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

Planning chemical syntheses with deep neural networks and symbolic AI

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

Catalytic Enantioselective Nazarov Cyclization

(2017) Anais Jolit et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Quantifying Structural Effects of Amino Acid Ligands in Pd(II)-Catalyzed Enantioselective C–H Functionalization Reactions

(2017) Yoonsu Park et al.   ORGANOMETALLICS

Prediction of Organic Reaction Outcomes Using Machine Learning

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

Optimizing Chemical Reactions with Deep Reinforcement Learning

(2017) Zhenpeng Zhou 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

Ligand-Accelerated Stereoretentive Suzuki–Miyaura Coupling of Unprotected 3,3′-Dibromo-BINOL

(2016) Bo Qu et al.   JOURNAL OF ORGANIC CHEMISTRY

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Asymmetric Mannich Reaction of Isatin-Based Ketimines with α-Diazomethylphosphonates Catalyzed by Chiral Silver Phosphate

(2016) Jing Chen et al.   ORGANIC LETTERS

Neural Networks for the Prediction of Organic Chemistry Reactions

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

Enantioselective Halogenative Semi-Pinacol Rearrangement: Extension of Substrate Scope and Mechanistic Investigations

(2015) Fedor Romanov-Michailidis et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Diastereoselective and Enantioselective Silylation of 2-Arylcyclohexanols

(2015) Li Wang et al.   ORGANIC LETTERS

Direct Interconversion of BINOL and H8-BINOL-Based Chiral Brønsted Acids Using Single-Step Red/Ox Manipulations

(2015) Jia-Hui Tay et al.   ORGANIC LETTERS

Brønsted Acid-Catalyzed, Highly Enantioselective Addition of Enamides to In Situ-Generatedortho-Quinone Methides: A Domino Approach to Complex Acetamidotetrahydroxanthenes

(2014) Satyajit Saha et al.   CHEMISTRY-A EUROPEAN JOURNAL

Synthesis of Novel Chiral Phosphoric Acid-Bearing Two Acidic Phenolic Hydroxyl Groups and its Catalytic Evaluation for Enantioselective Friedel-Crafts Alkylation of Indoles and Enones

(2014) Xiong-Li Liu et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

Enantioselective Organocatalytic Fluorination-Induced Wagner-Meerwein Rearrangement

(2013) Fedor Romanov-Michailidis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Pd-Catalyzed Direct Arylation of Nitro(pentafluorosulfanyl)benzenes with Aryl Bromides

(2013) Chao Wang et al.   ORGANIC LETTERS

Synthesis, Structural Analysis, and Catalytic Properties of Tetrakis(binaphthyl or octahydrobinaphthyl phosphate) Dirhodium(II,II) Complexes

(2013) Radim Hrdina et al.   ORGANOMETALLICS

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Regioselective formylation of 1,3-disubstituted benzenes through in situ lithiation

(2013) Le Wang et al.   TETRAHEDRON LETTERS

Scyllo-inositol as a convenient protecting group for aryl boronic acids in Suzuki–Miyaura cross-coupling reactions

(2013) Shinichi Kuno et al.   TETRAHEDRON LETTERS

Multidimensional steric parameters in the analysis of asymmetric catalytic reactions

(2012) Kaid C. Harper et al.   Nature Chemistry

Ring-Closing Metathesis/Isomerization/Pictet–Spengler Cascade via Ruthenium/Chiral Phosphoric Acid Sequential Catalysis

(2012) Quan Cai et al.   ORGANIC LETTERS

Design and preparation of new palladium precatalysts for C–C and C–N cross-coupling reactions

(2012) Nicholas C. Bruno et al.   Chemical Science

A Systematic Investigation of Quaternary Ammonium Ions as Asymmetric Phase-Transfer Catalysts. Synthesis of Catalyst Libraries and Evaluation of Catalyst Activity

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

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

Chiral Phosphoric Acid-Catalyzed Addition of Thiols toN-Acyl Imines: Access to ChiralN,S-Acetals

(2011) Gajendrasingh K. Ingle et al.   ORGANIC LETTERS

Synthesis of Gold Complexes Bearing Sterically Highly Encumbered, Chiral Carbene Ligands

(2011) Kristina Wilckens et al.   ORGANOMETALLICS

Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters

(2011) K. C. Harper et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Three-Dimensional Correlation of Steric and Electronic Free Energy Relationships Guides Asymmetric Propargylation

(2011) K. C. Harper et al.   SCIENCE

Chemoinformatics: a history

(2011) Peter Willett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Stereoselective and hierarchical self-assembly from nanotubular homochiral helical coordination polymers to supramolecular gels

(2010) Yabing He et al.   CHEMICAL COMMUNICATIONS

Synthesis and Structural Aspects ofN-Triflylphosphoramides and Their Calcium Salts-Highly Acidic and Effective Brønsted Acids

(2010) Magnus Rueping et al.   CHEMISTRY-A EUROPEAN JOURNAL

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

SmI2-Mediated Radical Cyclizations Directed by a C−Si Bond

(2010) Hassan Y. Harb et al.   ORGANIC LETTERS

Synthesis of TRIP and Analysis of Phosphate Salt Impurities

(2010) Martin Klussmann et al.   SYNLETT

A Three-Dimensional Quanititative Structure-Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity ofCandida antarcticaLipase B

(2009) Paolo Braiuca et al.   ADVANCED SYNTHESIS & CATALYSIS

Enantioselective Robinson-Type Annulation Reaction Catalyzed by Chiral Phosphoric Acids

(2009) Takahiko Akiyama et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes

(2009) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Chiral Lithium Salts of Phosphoric Acids as Lewis Acid-Base Conjugate Catalysts for the Enantioselective Cyanosilylation of Ketones

(2008) Manabu Hatano et al.   ADVANCED SYNTHESIS & CATALYSIS

Synthesis and electroluminescence properties of novel deep blue emitting 6,12-dihydro-diindeno[1,2-b;1′,2′-e]pyrazine derivatives

(2008) Young-Il Park et al.   CHEMICAL COMMUNICATIONS

One-dimensional (1D) helical and 2D homochiral metal–organic frameworks built from a new chiral octahydrobinaphthalene-derived dicarboxylic acid

(2008) Xiang Ouyang et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Learning from dependent observations

(2008) Ingo Steinwart et al.   JOURNAL OF MULTIVARIATE ANALYSIS

Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids

(2008) Luis Simón et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design and Stereoselective Preparation of a New Class of Chiral Olefin Metathesis Catalysts and Application to Enantioselective Synthesis of Quebrachamine: Catalyst Development Inspired by Natural Product Synthesis

(2008) Elizabeth S. Sattely et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A convenient protocol for the synthesis of axially chiral Brønsted acids

(2007) Michael Bartoszek et al.   TETRAHEDRON