Ligand biological activity predicted by cleaning positive and negative chemical correlations

Optimal HTS Fingerprint Definitions by Using a Desirability Function and a Genetic Algorithm

(2018) Alvaro Cortes Cabrera et al.   Journal of Chemical Information and Modeling

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach

(2017) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Optimal Design of Experiments by Combining Coarse and Fine Measurements

(2017) Alpha A. Lee et al.   PHYSICAL REVIEW LETTERS

Cleaning large correlation matrices: Tools from Random Matrix Theory

(2017) Joël Bun et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Compilation and physicochemical classification analysis of a diverse hERG inhibition database

(2016) Remigijus Didziapetris et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Predicting protein–ligand affinity with a random matrix framework

(2016) Alpha A. Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Tuning hERG Out: Antitarget QSAR Models for Drug Development

(2014) Rodolpho Braga et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances

(2014) Evanthia Lionta et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Practical Aspects of Free-Energy Calculations: A Review

(2014) Niels Hansen et al.   Journal of Chemical Theory and Computation

Muscarinic acetylcholine receptors: novel opportunities for drug development

(2014) Andrew C. Kruse et al.   NATURE REVIEWS DRUG DISCOVERY

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

Molecular Similarity in Medicinal Chemistry

(2013) Gerald Maggiora et al.   JOURNAL OF MEDICINAL CHEMISTRY

Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis

(2013) Tian Zhu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Open-source platform to benchmark fingerprints for ligand-based virtual screening

(2013) Sereina Riniker et al.   Journal of Cheminformatics

Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review

(2012) Tiejun Cheng et al.   AAPS Journal

Alchemical free energy methods for drug discovery: progress and challenges

(2011) John D Chodera et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

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

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

Matched Molecular Pairs as a Medicinal Chemistry Tool

(2011) Ed Griffen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Modifications to five-substituted 3,3-diethyl-4,5-dihydro-2(3H)-furanones en route to novel muscarinic receptor ligands

(2010) Richie R. Bhandare et al.   MEDICINAL CHEMISTRY RESEARCH

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

The Graph Neural Network Model

(2008) F. Scarselli et al.   IEEE TRANSACTIONS ON NEURAL NETWORKS