Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

(2015) Isidro Cortés-Ciriano et al.   MedChemComm

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

(2015) Isidro Cortes-Ciriano et al.   Journal of Cheminformatics

Building Predictive Models inRUsing thecaretPackage

(2015) Max Kuhn   Journal of Statistical Software

Proteochemometric modeling in a Bayesian framework

(2014) Isidro Cortes-Ciriano et al.   Journal of Cheminformatics

The Use of the R Language for Medicinal Chemistry Applications

(2013) Scot Mente et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

(2013) Gerard JP van Westen et al.   Journal of Cheminformatics

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

(2013) Gerard JP van Westen et al.   Journal of Cheminformatics

Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data

(2012) Gerard J. P. van Westen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Global Analysis of Small Molecule Binding to Related Protein Targets

(2012) Felix A. Kruger et al.   PLoS Computational Biology

Quantitative Chemogenomics: Machine-Learning Models of Protein-Ligand Interaction

(2011) Claes R. Andersson et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

PubChem's BioAssay Database

(2011) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Open Babel: An open chemical toolbox

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

Extended-Connectivity Fingerprints

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

Evaluation of model predictive ability by external validation techniques

(2010) Viviana Consonni et al.   JOURNAL OF CHEMOMETRICS

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Compound bioactivities go public

(2010) Andreas Bender   Nature Chemical Biology

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

(2010) Gerard J. P. van Westen et al.   MedChemComm

Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1

(2009) G. Rimon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

ChemmineR: a compound mining framework for R

(2008) Y. Cao et al.   BIOINFORMATICS

Chemical substructures that enrich for biological activity

(2008) Justin Klekota et al.   BIOINFORMATICS