CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering

Biology-Oriented Synthesis: Harnessing the Power of Evolution

(2014) Hilde van Hattum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Asymmetric Clustering Index in a Case Study of 5-HT1A Receptor Ligands

(2014) Marek Śmieja et al.   PLoS One

Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing

(2013) Sereina Riniker et al.   Journal of Chemical Information and Modeling

A pharmacological organization of G protein–coupled receptors

(2013) Henry Lin et al.   NATURE METHODS

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Therapeutic target database update 2014: a resource for targeted therapeutics

(2013) Chu Qin et al.   NUCLEIC ACIDS RESEARCH

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Pfam: the protein families database

(2013) Robert D. Finn et al.   NUCLEIC ACIDS RESEARCH

Rationalizing Structure and Target Relationships between Current Drugs

(2012) Ye Hu et al.   AAPS Journal

Expanding the medicinally relevant chemical space with compound libraries

(2012) Fabian López-Vallejo et al.   DRUG DISCOVERY TODAY

Improving Classical Substructure-Based Virtual Screening to Handle Extrapolation Challenges

(2012) Tammy Biniashvili et al.   Journal of Chemical Information and Modeling

Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening

(2012) Guoping Hu et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Charting, Navigating, and Populating Natural Product Chemical Space for Drug Discovery

(2012) Hugo Lachance et al.   JOURNAL OF MEDICINAL CHEMISTRY

New and continuing developments at PROSITE

(2012) Christian J. A. Sigrist et al.   NUCLEIC ACIDS RESEARCH

HMDB 3.0—The Human Metabolome Database in 2013

(2012) David S. Wishart et al.   NUCLEIC ACIDS RESEARCH

Natural product-like synthetic libraries

(2011) Gemma L Thomas et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Cross-Pharmacology Analysis of G Protein-Coupled Receptors

(2011) Ferran Brianso et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces

(2011) Vincent Le Guilloux et al.   Journal of Chemical Information and Modeling

InterPro in 2011: new developments in the family and domain prediction database

(2011) S. Hunter et al.   NUCLEIC ACIDS RESEARCH

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization

(2010) Eelke van der Horst et al.   BMC BIOINFORMATICS

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Extending CATH: increasing coverage of the protein structure universe and linking structure with function

(2010) A. L. Cuff et al.   NUCLEIC ACIDS RESEARCH

Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching

(2009) Yuan Wang et al.   Journal of Chemical Information and Modeling

How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space

(2009) Andreas Bender et al.   Journal of Chemical Information and Modeling

Bioactivity-guided mapping and navigation of chemical space

(2009) Steffen Renner et al.   Nature Chemical Biology

Interactive exploration of chemical space with Scaffold Hunter

(2009) Stefan Wetzel et al.   Nature Chemical Biology

Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces

(2008) Markus Boehm et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploring structure–selectivity relationships of biogenic amine GPCR antagonists using similarity searching and dynamic compound mapping

(2008) Ingo Vogt et al.   MOLECULAR DIVERSITY

SuperPred: drug classification and target prediction

(2008) M. Dunkel et al.   NUCLEIC ACIDS RESEARCH