Related references
Note: Only part of the references are listed.Activity, assay and target data curation and quality in the ChEMBL database
George Papadatos et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2015)
An Aggregation Advisor for Ligand Discovery
John J. Irwin et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Chemography of Natural Product Space
Tomoyuki Miyao et al.
PLANTA MEDICA (2015)
Quantification of frequent-hitter behavior based on historical high-throughput screening data
J. Willem M. Nissink et al.
FUTURE MEDICINAL CHEMISTRY (2014)
The essential roles of chemistry in high-throughput screening triage
Jayme L. Dahlin et al.
FUTURE MEDICINAL CHEMISTRY (2014)
Chemical con artists foil drug discovery
Jonathan Baell et al.
NATURE (2014)
Revealing the macromolecular targets of complex natural products
Daniel Reker et al.
NATURE CHEMISTRY (2014)
DrugBank 4.0: shedding new light on drug metabolism
Vivian Law et al.
NUCLEIC ACIDS RESEARCH (2014)
The ChEMBL bioactivity database: an update
A. Patricia Bento et al.
NUCLEIC ACIDS RESEARCH (2014)
Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus
Daniel Reker et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it
Douglas B. Kell
FEBS JOURNAL (2013)
Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for Orphan' Molecules
Michael Reutlinger et al.
MOLECULAR INFORMATICS (2013)
Cleavage Entropy as Quantitative Measure of Protease Specificity
Julian E. Fuchs et al.
PLOS COMPUTATIONAL BIOLOGY (2013)
The Medicinal Chemist's Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates
Stephen D. Roughley et al.
JOURNAL OF MEDICINAL CHEMISTRY (2011)
TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico
Calvin Yu-Chian Chen
PLOS ONE (2011)
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
Jonathan B. Baell et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Promiscuous drugs as therapeutics for chemokine receptors
Richard Horuk
EXPERT REVIEWS IN MOLECULAR MEDICINE (2009)
A quantitative index of substrate promiscuity
Abhinav Nath et al.
BIOCHEMISTRY (2008)
Drugs in other drugs: a new look at drugs as fragments
Miles G. Siegel et al.
DRUG DISCOVERY TODAY (2007)
Privileged structures: Applications in drug discovery
RW DeSimone et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2004)
Comparison of support vector machine and artificial neural network systems for drug/nondrug classification
E Byvatov et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Identification and prediction of promiscuous aggregating inhibitors among known drugs
J Seidler et al.
JOURNAL OF MEDICINAL CHEMISTRY (2003)
Designing screens: How to make your hits a hit
WP Walters et al.
NATURE REVIEWS DRUG DISCOVERY (2003)
Development of a virtual screening method for identification of frequent hitters in compound libraries
O Roche et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Medicinal chemistry of neuronal voltage-gated sodium channel blockers
T Anger et al.
JOURNAL OF MEDICINAL CHEMISTRY (2001)