An open source chemical structure curation pipeline using RDKit

Novel non-ATP competitive small molecules targeting the CK2 α/β interface

(2018) Paul Brear et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Selectivity Challenges in Docking Screens for GPCR Targets and Anti-Targets

(2018) Dahlia R Weiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Synthesis of Novel Deuterated Ligands Functionally Selective for the γ-Aminobutyric Acid Type A Receptor (GABAAR) α6 Subtype with Improved Metabolic Stability and Enhanced Bioavailability

(2018) Daniel E. Knutson et al.   JOURNAL OF MEDICINAL CHEMISTRY

PubChem chemical structure standardization

(2018) Volker D. Hähnke et al.   Journal of Cheminformatics

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

Legacy data sharing to improve drug safety assessment: the eTOX project

(2017) Ferran Sanz et al.   NATURE REVIEWS DRUG DISCOVERY

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

(2017) Antony J. Williams et al.   Journal of Cheminformatics

Activity, assay and target data curation and quality in the ChEMBL database

(2015) George Papadatos et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

(2015) Karen Karapetyan et al.   Journal of Cheminformatics

InChI, the IUPAC International Chemical Identifier

(2015) Stephen R Heller et al.   Journal of Cheminformatics

InChI - the worldwide chemical structure identifier standard

(2013) Stephen Heller et al.   Journal of Cheminformatics

Open PHACTS: semantic interoperability for drug discovery

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

Open Babel: An open chemical toolbox

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

Tautomerism in large databases

(2010) Markus Sitzmann et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN