| Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set EB Lenselink, N Ten Dijke, B Bongers, G Papadatos, HWT Van Vlijmen, ... Journal of cheminformatics 9, 1-14, 2017 | 301 | 2017 |
| Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, ... MedChemComm 6 (1), 24-50, 2015 | 120 | 2015 |
| Predicting binding affinities for GPCR ligands using free-energy perturbation EB Lenselink, J Louvel, AF Forti, JPD van Veldhoven, H de Vries, ... ACS omega 1 (2), 293-304, 2016 | 119 | 2016 |
| Sodium ion binding pocket mutations and adenosine A2A receptor function A Massink, H Gutiérrez-de-Terán, EB Lenselink, NVO Zacarías, L Xia, ... Molecular pharmacology 87 (2), 305-313, 2015 | 96 | 2015 |
| Relative binding free energy calculations applied to protein homology models D Cappel, ML Hall, EB Lenselink, T Beuming, J Qi, J Bradner, W Sherman Journal of chemical information and modeling 56 (12), 2388-2400, 2016 | 70 | 2016 |
| Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor EB Lenselink, T Beuming, W Sherman, HWT van Vlijmen, AP IJzerman Journal of chemical information and modeling 54 (6), 1737-1746, 2014 | 61 | 2014 |
| Drug discovery maps, a machine learning model that visualizes and predicts kinome–inhibitor interaction landscapes APA Janssen, SH Grimm, RHM Wijdeven, EB Lenselink, J Neefjes, ... Journal of Chemical Information and Modeling 59 (3), 1221-1229, 2018 | 58 | 2018 |
| Intracellular receptor modulation: novel approach to target GPCRs NVO Zacarías, EB Lenselink, AP IJzerman, TM Handel, LH Heitman Trends in pharmacological sciences 39 (6), 547-559, 2018 | 55 | 2018 |
| Accurate prediction of GPCR ligand binding affinity with free energy perturbation F Deflorian, L Perez-Benito, EB Lenselink, M Congreve, HWT van Vlijmen, ... Journal of Chemical Information and Modeling 60 (11), 5563-5579, 2020 | 54 | 2020 |
| Proteochemometric modeling in a Bayesian framework I Cortes-Ciriano, GJP van Westen, EB Lenselink, DS Murrell, A Bender, ... Journal of Cheminformatics 6, 1-16, 2014 | 50 | 2014 |
| Structure-kinetics relationships of Capadenoson derivatives as adenosine A1 receptor agonists J Louvel, D Guo, M Soethoudt, TAM Mocking, EB Lenselink, ... European Journal of Medicinal Chemistry 101, 681-691, 2015 | 47 | 2015 |
| Discovery and mapping of an intracellular antagonist binding site at the chemokine receptor CCR2 AJM Zweemer, J Bunnik, M Veenhuizen, F Miraglia, EB Lenselink, ... Molecular pharmacology 86 (4), 358-368, 2014 | 46 | 2014 |
| Development of Covalent Ligands for G Protein-Coupled Receptors: A Case for the Human Adenosine A3 Receptor X Yang, JPD van Veldhoven, J Offringa, BJ Kuiper, EB Lenselink, ... Journal of medicinal chemistry 62 (7), 3539-3552, 2019 | 44 | 2019 |
| Removal of Human Ether-à-go-go Related Gene (hERG) K+ Channel Affinity through Rigidity: A Case of Clofilium Analogues J Louvel, JFS Carvalho, Z Yu, M Soethoudt, EB Lenselink, E Klaasse, ... Journal of Medicinal Chemistry 56 (23), 9427-9440, 2013 | 38 | 2013 |
| 5′-Substituted Amiloride Derivatives as Allosteric Modulators Binding in the Sodium Ion Pocket of the Adenosine A2A Receptor A Massink, J Louvel, I Adlere, C van Veen, BJH Huisman, GS Dijksteel, ... Journal of medicinal chemistry 59 (10), 4769-4777, 2016 | 36 | 2016 |
| A covalent antagonist for the human adenosine A2A receptor X Yang, G Dong, TJM Michiels, EB Lenselink, L Heitman, J Louvel, ... Purinergic Signalling 13, 191-201, 2017 | 30 | 2017 |
| Scanning mutagenesis in a yeast system delineates the role of the NPxxY (x) 5, 6F motif and helix 8 of the adenosine A2B receptor in G protein coupling R Liu, D Nahon, B le Roy, EB Lenselink, AP IJzerman Biochemical pharmacology 95 (4), 290-300, 2015 | 30 | 2015 |
| A yeast screening method to decipher the interaction between the adenosine A2B receptor and the C-terminus of different G protein α-subunits R Liu, NJA Groenewoud, MC Peeters, EB Lenselink, AP IJzerman Purinergic signalling 10, 441-453, 2014 | 30 | 2014 |
| Structure–Affinity Relationships and Structure–Kinetics Relationships of Pyrido[2,1-f]purine-2,4-dione Derivatives as Human Adenosine A3 Receptor Antagonists L Xia, WAC Burger, JPD van Veldhoven, BJ Kuiper, TT van Duijl, ... Journal of Medicinal Chemistry 60 (17), 7555-7568, 2017 | 29 | 2017 |
| Enhancing hit discovery in virtual screening through absolute protein–ligand binding free-energy calculations W Chen, D Cui, SV Jerome, M Michino, EB Lenselink, DJ Huggins, ... Journal of Chemical Information and Modeling 63 (10), 3171-3185, 2023 | 28 | 2023 |
Prof. Gerard JP van WestenPI Computational Drug Discovery (Professor AI & Med Chem, Leiden University)Verified email at gjpvanwesten.nl
