The Evolution of Data-Driven Modeling in Organic Chemistry

Automated Experimentation Powers Data Science in Chemistry

(2021) Yao Shi et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Genesis of Molecular Volcano Plots

(2021) Matthew D. Wodrich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

(2021) Philippe Schwaller et al.   Science Advances

Exploring chemical space using natural language processing methodologies for drug discovery

(2020) Hakime Öztürk et al.   DRUG DISCOVERY TODAY

A Structure-Based Platform for Predicting Chemical Reactivity

(2020) Frederik Sandfort et al.   Chem

Molecular Representation: Going Long on Fingerprints

(2020) Lagnajit Pattanaik et al.   Chem

Generative Network Complex for the Automated Generation of Drug-like Molecules

(2020) Kaifu Gao et al.   Journal of Chemical Information and Modeling

The Advent of Generative Chemistry

(2020) Quentin Vanhaelen et al.   ACS Medicinal Chemistry Letters

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

(2019) Andrew F. Zahrt et al.   SCIENCE

Computational Ligand Descriptors for Catalyst Design

(2019) Derek J. Durand et al.   CHEMICAL REVIEWS

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

(2019) Xin Yang et al.   CHEMICAL REVIEWS

Deep Learning in Chemistry

(2019) Adam C. Mater 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

Autonomous discovery in the chemical sciences part II: Outlook

(2019) Connor W Coley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Autonomous discovery in the chemical sciences part I: Progress

(2019) Klavs F. Jensen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantitative Structure–Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future

(2019) Andrew F. Zahrt et al.   CHEMICAL REVIEWS

Recent applications of machine learning in medicinal chemistry

(2018) Jane Panteleev et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Machine learning in chemoinformatics and drug discovery

(2018) Yu-Chen Lo et al.   DRUG DISCOVERY TODAY

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

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

(2018) Derek T. Ahneman et al.   SCIENCE

Chemometrics in forensic science

(2018) Raj Kumar et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Predictive and mechanistic multivariate linear regression models for reaction development

(2018) Celine B. Santiago et al.   Chemical Science

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

(2018) Benjamin Meyer et al.   Chemical Science

Controlling an organic synthesis robot with machine learning to search for new reactivity

(2018) Jarosław M. Granda et al.   NATURE

Planning chemical syntheses with deep neural networks and symbolic AI

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

Enantiodivergent Pd-catalyzed C–C bond formation enabled through ligand parameterization

(2018) Shibin Zhao et al.   SCIENCE

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Deep learning and virtual drug screening

(2018) Kristy A Carpenter et al.   Future Medicinal Chemistry

Chemometric Methods for Spectroscopy-Based Pharmaceutical Analysis

(2018) Alessandra Biancolillo et al.   Frontiers in Chemistry

Deep learning for computational chemistry

(2017) Garrett B. Goh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Practical High-Throughput Experimentation for Chemists

(2017) Michael Shevlin   ACS Medicinal Chemistry Letters

Computer-Assisted Synthetic Planning: The End of the Beginning

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

Chemoinformatics: Achievements and Challenges, a Personal View

(2016) Johann Gasteiger   MOLECULES

Chemometrics tools in QSAR/QSPR studies: A historical perspective

(2015) Saeed Yousefinejad et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Pattern recognition in chemometrics

(2015) Richard G. Brereton   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Design of Experiments (DoE) and Process Optimization. A Review of Recent Publications

(2014) Steven A. Weissman et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Machine learning methods in chemoinformatics

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

Data-driven medicinal chemistry in the era of big data

(2013) Scott J. Lusher et al.   DRUG DISCOVERY TODAY

Chemoinformatics: A view of the field and current trends in method development

(2012) Martin Vogt et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Hansch analysis 50 years on

(2012) Yvonne Connolly Martin   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multivariate data analysis in pharmaceutics: A tutorial review

(2011) Tarja Rajalahti et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Chemoinformatics as a Theoretical Chemistry Discipline

(2011) Alexandre Varnek et al.   Molecular Informatics

Support Vector Machines for classification and regression

(2009) Richard G. Brereton et al.   ANALYST

Artificial neural networks in foodstuff analyses: Trends and perspectives A review

(2009) Federico Marini   ANALYTICA CHIMICA ACTA

Chemometrics in metabolomics—A review in human disease diagnosis

(2009) Rasmus Madsen et al.   ANALYTICA CHIMICA ACTA