Cheminformatics in Drug Discovery, an Industrial Perspective

Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds

(2018) Arkadii Lin et al.   ChemMedChem

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

Application of Generative Autoencoder in De Novo Molecular Design

(2017) Thomas Blaschke et al.   Molecular Informatics

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Small-Molecule PROTACS: New Approaches to Protein Degradation

(2016) Momar Toure et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Classifying and segmenting microscopy images with deep multiple instance learning

(2016) Oren Z. Kraus et al.   BIOINFORMATICS

DNA-encoded chemistry: enabling the deeper sampling of chemical space

(2016) Robert A. Goodnow et al.   NATURE REVIEWS DRUG DISCOVERY

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

Investigating Pharmacological Similarity by Charting Chemical Space

(2015) Rosa Buonfiglio et al.   Journal of Chemical Information and Modeling

Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids

(2015) David S. Palmer et al.   MOLECULAR PHARMACEUTICS

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

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

Quantification of frequent-hitter behavior based on historical high-throughput screening data

(2014) J Willem M Nissink et al.   Future Medicinal Chemistry

Ligand-Based Target Prediction with Signature Fingerprints

(2014) Jonathan Alvarsson et al.   Journal of Chemical Information and Modeling

The application of conformal prediction to the drug discovery process

(2013) Martin Eklund et al.   ANNALS OF MATHEMATICS AND ARTIFICIAL INTELLIGENCE

Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity

(2012) Paula M. Petrone et al.   ACS Chemical Biology

HELM: A Hierarchical Notation Language for Complex Biomolecule Structure Representation

(2012) Tianhong Zhang et al.   Journal of Chemical Information and Modeling

The Design and Application of Target-Focused Compound Libraries

(2011) C. John Harris et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

State-of-the-art in ligand-based virtual screening

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

A Collection of Robust Organic Synthesis Reactions forIn SilicoMolecule Design

(2011) Markus Hartenfeller et al.   Journal of Chemical Information and Modeling

Cheminformatic Tools for Medicinal Chemists

(2010) Steven W. Muchmore et al.   JOURNAL OF MEDICINAL CHEMISTRY

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Novel trends in high-throughput screening

(2009) Lorenz M Mayr et al.   CURRENT OPINION IN PHARMACOLOGY

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH