Computational Drug Discovery
Key publications
Key publications of the Computational Drug Discovery group
- van Westen, Gerard JP; Wegner, Jörg K; IJzerman, Adriaan P; van Vlijmen, Herman WT; Bender, A; Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets,MedChemComm, 2, 1, 16-30, 2011
- van Westen, Gerard JP; Hendriks, Alwin; Wegner, Jörg K; IJzerman, Adriaan P; van Vlijmen, Herman WT; Bender, Andreas; Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data,PLoS computational biology, 9 ,2, e1002899, 2013
- De Bruyn, Tom; van Westen, Gerard JP; IJzerman, Adriaan P; Stieger, Bruno; de Witte, Peter; Augustijns, Patrick F; Annaert, Pieter P; Structure-based identification of OATP1B1/3 inhibitors,Molecular pharmacology, mol. 112.084152, 2013
- Christmann-Franck, Serge; van Westen, Gerard JP; Papadatos, George; Beltran Escudie, Fanny; Roberts, Alexander; Overington, John P; Domine, Daniel; Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design?,Journal of chemical information and modeling, 56 ,9, 1654-1675, 2016
- Lenselink, Eelke B; Dijke, Niels; Bongers, Brandon; Papadatos, George; Vlijmen, Herman WT; Kowalczyk, Wojtek; IJzerman, Adriaan P; van Westen, Gerard JP; Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set,Journal of cheminformatics, 9, 1, 45, 2017