Herman W. T. van Vlijmen
Affiliations: | Medicinal Chemistry | Leiden University, Leiden, Netherlands |
Area:
Computational Drug DiscoveryWebsite:
https://www.universiteitleiden.nl/en/staffmembers/herman-van-vlijmenGoogle:
"Herman van Vlijmen"Bio:
https://www.c2w.nl/nieuws/pionier-in-computerchemie/item16119
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Parents
Sign in to add mentor| B. Montgomery Pettitt | research assistant | 1990 | University of Houston | |
| Martin Karplus | grad student | 1997 | Harvard | |
| (Structure, dynamics, and thermodynamics of proteins.) | ||||
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Publications
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| Voice AT, Tresadern G, Twidale RM, et al. (2021) Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations. Chemical Science. 12: 5511-5516 |
| Burggraaff L, van Veen A, Lam CC, et al. (2020) Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs. Journal of Chemical Information and Modeling |
| Goossens K, Wroblowski B, Langini C, et al. (2020) Assessment of the Fragment Docking Program SEED. Journal of Chemical Information and Modeling |
| Burggraaff L, Lenselink EB, Jespers W, et al. (2020) Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors. Journal of Chemical Information and Modeling |
| Voice A, Tresadern G, Van Vlijmen H, et al. (2019) Limitations of ligand-only approaches for predicting the reactivity of covalent inhibitors. Journal of Chemical Information and Modeling |
| Lenselink EB, Beuming T, van Veen C, et al. (2016) In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor. Journal of Computer-Aided Molecular Design |
| 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 |
| Lenselink EB, Beuming T, Sherman W, et al. (2014) Selecting an optimal number of binding site waters to improve virtual screening enrichments against the adenosine A2A receptor. Journal of Chemical Information and Modeling. 54: 1737-46 |
| van Westen GJ, Swier RF, Cortes-Ciriano I, et al. (2013) Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets. Journal of Cheminformatics. 5: 42 |
| van Westen GJ, Swier RF, Wegner JK, et al. (2013) Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets. Journal of Cheminformatics. 5: 41 |