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Allan Peter Davis et al.
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Chao Shen et al.
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The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY
Jane F. Armstrong et al.
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Machine-learning scoring functions for structure-based drug lead optimization
Hongjian Li et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
CSgator: an integrated web platform for compound set analysis
Sera Park et al.
JOURNAL OF CHEMINFORMATICS (2019)
Deep learning enables rapid identification of potent DDR1 kinase inhibitors
Alex Zhavoronkov et al.
NATURE BIOTECHNOLOGY (2019)
Comparative Assessment of Scoring Functions: The CASF-2016 Update
Minyi Su et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
ChEMBL: towards direct deposition of bioassay data
David Mendez et al.
NUCLEIC ACIDS RESEARCH (2019)
Current computational methods for predicting protein interactions of natural products
Aurelien F. A. Moumbock et al.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL (2019)
DrugBank 5.0: a major update to the DrugBank database for 2018
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2018)
QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery
Bruno J. Neves et al.
FRONTIERS IN PHARMACOLOGY (2018)
The ChEMBL database in 2017
Anna Gaulton et al.
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PubChem BioAssay: 2017 update
Yanli Wang et al.
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KEGG: new perspectives on genomes, pathways, diseases and drugs
Minoru Kanehisa et al.
NUCLEIC ACIDS RESEARCH (2017)
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
Jiangming Sun et al.
JOURNAL OF CHEMINFORMATICS (2017)
Improvements, trends, and new ideas in molecular docking: 2012-2013 in review
Elizabeth Yuriev et al.
JOURNAL OF MOLECULAR RECOGNITION (2015)
The ChEMBL bioactivity database: an update
A. Patricia Bento et al.
NUCLEIC ACIDS RESEARCH (2014)
Scaffold network generator: a tool for mining molecular structures
Matt K. Matlock et al.
BIOINFORMATICS (2013)
Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis
Tian Zhu et al.
JOURNAL OF MEDICINAL CHEMISTRY (2013)
Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity
Faula M. Petrone et al.
ACS CHEMICAL BIOLOGY (2012)
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
Michael M. Mysinger et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Discovery of drug mode of action and drug repositioning from transcriptional responses
Francesco Iorio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Efficient Drug Lead Discovery and Optimization
William L. Jorgensen
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Recent advances in computer-aided drug design
Chun Meng Song et al.
BRIEFINGS IN BIOINFORMATICS (2009)
Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
Sebastian G. Rohrer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
SuperTarget and Matador: resources for exploring drug-target relationships
Stefan Guenther et al.
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Binding MOAD, a high-quality protein-ligand database
Mark L. Benson et al.
NUCLEIC ACIDS RESEARCH (2008)
Virtual screening strategies in drug discovery
Campbell McInnes
CURRENT OPINION IN CHEMICAL BIOLOGY (2007)
Origin and evolution of high throughput screening
D. A. Pereira et al.
BRITISH JOURNAL OF PHARMACOLOGY (2007)
Integration of virtual and high-throughput screening
F Bajorath
NATURE REVIEWS DRUG DISCOVERY (2002)
TTD: Therapeutic Target Database
X Chen et al.
NUCLEIC ACIDS RESEARCH (2002)
The multiplicity of serotonin receptors: Uselessly diverse molecules or an embarrassment of riches?
BL Roth et al.
NEUROSCIENTIST (2000)