Jacob de Vlieg

Computer Science · Physical Sciences

21h-index3.4kcitations40works0.02yr avg
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Research Topics

Computational Drug Discovery Methods(16), Protein Structure and Dynamics(7), Estrogen and related hormone effects(7), Receptor Mechanisms and Signaling(6), Bioinformatics and Genomic Networks(5)

Publications40 total

All scientific disciplines, including medicinal chemistry, are the subject of a revolution as data are generated at unprecedented rates and their analysis and exploitation become increasingly fundamental to innovation. Data-driven medicinal chemistry in the era of big data
2014· 1 cited
Data-driven medicinal chemistry in the era of big data
Drug Discovery Today·2013· 152 cited
Prednisolone induces the Wnt signalling pathway in 3T3-L1 adipocytes
Archives of Physiology and Biochemistry·2013· 9 citedOpen Access
Identification of new biomarker candidates for glucocorticoid induced insulin resistance using literature mining
BioData Mining·2013· 5 citedOpen Access
Org 214007-0: A Novel Non-Steroidal Selective Glucocorticoid Receptor Modulator with Full Anti-Inflammatory Properties and Improved Therapeutic Index
PLoS ONE·2012· 35 citedOpen Access
Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement
Journal of Chemical Information and Modeling·2012· 105 cited
X-ray structure of p38α bound to TAK-715: comparison with three classic inhibitors
Acta Crystallographica Section D Biological Crystallography·2012· 37 citedOpen Access
Comparative Analysis of Pharmacophore Screening Tools
Journal of Chemical Information and Modeling·2012· 106 cited
Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams
Journal of Chemical Information and Modeling·2012· 5 cited
A Prospective Cross-Screening Study on G-Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design
Journal of Medicinal Chemistry·2012· 30 citedOpen Access
X-ray Structures of Progesterone Receptor Ligand Binding Domain in Its Agonist State Reveal Differing Mechanisms for Mixed Profiles of 11β-Substituted Steroids
Journal of Biological Chemistry·2012· 35 citedOpen Access
Flexible protein‐ligand docking using the Fleksy protocol
Journal of Computational Chemistry·2012· 15 citedOpen Access
From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling
MedChemComm·2011· 105 cited
Revisiting the Rule of Five on the Basis of Pharmacokinetic Data from Rat
ChemMedChem·2011· 17 cited
In Silico Veritas: The Pitfalls and Challenges of Predicting GPCR-Ligand Interactions
Pharmaceuticals·2011· 18 citedOpen Access
Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs
Journal of Chemical Information and Modeling·2011· 59 cited
Structural Basis for Agonism and Antagonism for a Set of Chemically Related Progesterone Receptor Modulators
Journal of Biological Chemistry·2011· 40 citedOpen Access
ss-TEA: Entropy based identification of receptor specific ligand binding residues from a multiple sequence alignment of class A GPCRs
BMC Bioinformatics·2011· 33 citedOpen Access
A molecular informatics view on best practice in multi-parameter compound optimization
Drug Discovery Today·2011· 21 cited
Literature Mining for the Discovery of Hidden Connections between Drugs, Genes and Diseases
PLoS Computational Biology·2010· 163 citedOpen Access
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Frequent Co-authors

Ross McGuire(8), Wynand Alkema(7), Scott J. Lusher(7), René C. van Schaik(6), Marijn P. A. Sanders(6), Jan P.G. Klomp(6), Herman J. C. Berendsen(5), Tim Hulsen(4), Sander B. Nabuurs(4), Markus Wagener(4), Luc Roumen(4), Chris de Graaf(4), Wilco Fleuren(4), Rita Azevedo(4), Maarten R. Egmond(4), Stefan Verhoeven(4), Raoul Frijters(3), Iwan J. P. de Esch(3), Erik J. M. Toonen(3), Wim H.A. Dokter(3)