Gerard JP van Westen

Leiden University, Leiden, Netherlands 
computational drug discovery, cheminformatics, medicinal chemistry, bioinformatics, proteochemometrics
"Gerard JP van Westen"
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Andreas Bender grad student 2007-2012
Ad P. IJzerman grad student 2007-2012
Herman W. T. van Vlijmen grad student 2007-2012 Leiden
John Overington post-doc 2012-2015 EMBL-EBI (Computational Biology Tree)


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Huib Ovaa collaborator 2015- LUMC
Mario van der Stelt collaborator 2015- Leiden
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Paricharak S, Méndez-Lucio O, Chavan Ravindranath A, et al. (2016) Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening. Briefings in Bioinformatics
Lenselink EB, Jespers W, van Vlijmen HW, et al. (2016) Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening. Journal of Chemical Information and Modeling. 56: 2053-2060
Cortés-Ciriano I, van Westen GJ, Bouvier G, et al. (2015) Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel. Bioinformatics (Oxford, England)
Murrell DS, Cortes-Ciriano I, van Westen GJ, et al. (2015) Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. Journal of Cheminformatics. 7: 45
Gaulton A, Kale N, van Westen GJ, et al. (2015) A large-scale crop protection bioassay data set. Scientific Data. 2: 150032
Mugumbate G, Abrahams KA, Cox JA, et al. (2015) Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation. Plos One. 10: e0121492
Cortes-Ciriano I, Murrell DS, van Westen GJ, et al. (2015) Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling. Journal of Cheminformatics. 7: 1
Li P, Rial D, Canas PM, et al. (2015) Optogenetic activation of intracellular adenosine A2A receptor signaling in the hippocampus is sufficient to trigger CREB phosphorylation and impair memory. Molecular Psychiatry
van Westen GJ, Bender A, Overington JP. (2014) Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling. Journal of Chemical Biology. 7: 119-23
Ain QU, Méndez-Lucio O, Ciriano IC, et al. (2014) Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features. Integrative Biology : Quantitative Biosciences From Nano to Macro. 6: 1023-33
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