| A community effort to assess and improve drug sensitivity prediction algorithms JC Costello, LM Heiser, E Georgii, M Gönen, MP Menden, NJ Wang, ... Nature biotechnology 32 (12), 1202-1212, 2014 | 877 | 2014 |
| Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen Nature Communications 10, 2674, 2019 | 383 | 2019 |
| Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set EB Lenselink, N Dijke, B Bongers, G Papadatos, HWT Vlijmen, ... Journal of cheminformatics 9 (1), 45, 2017 | 376 | 2017 |
| Random Forest ensembles for detection and prediction of Alzheimer's disease with a good between-cohort robustness AV Lebedev, E Westman, GJP Van Westen, MG Kramberger, ... NeuroImage: Clinical 6, 115-125, 2014 | 376 | 2014 |
| A community computational challenge to predict the activity of pairs of compounds M Bansal, J Yang, C Karan, MP Menden, JC Costello, H Tang, G Xiao, ... Nature biotechnology 32 (12), 1213-1222, 2014 | 371 | 2014 |
| Artificial intelligence for natural product drug discovery MW Mullowney, KR Duncan, SS Elsayed, N Garg, JJJ van der Hooft, ... Nature Reviews Drug Discovery 22 (11), 895-916, 2023 | 352 | 2023 |
| Importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activation MC Peeters, GJP Van Westen, Q Li, AP IJzerman Trends in pharmacological sciences 32 (1), 35-42, 2011 | 282 | 2011 |
| Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets GJP Van Westen, JK Wegner, AP IJzerman, HWT Van Vlijmen, A Bender MedChemComm 2 (1), 16-30, 2011 | 228 | 2011 |
| Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges I Kufareva, V Katritch, RC Stevens, R Abagyan Structure 22 (8), 1120-1139, 2014 | 199 | 2014 |
| Novel technologies for metabolomics: More for less P Miggiels, B Wouters, GJP van Westen, AC Dubbelman, T Hankemeier TrAC Trends in Analytical Chemistry 120, 115323, 2019 | 180 | 2019 |
| Optogenetic activation of intracellular adenosine A2A receptor signaling in the hippocampus is sufficient to trigger CREB phosphorylation and impair memory P Li, D Rial, PM Canas, JH Yoo, W Li, X Zhou, Y Wang, GJP van Westen, ... Molecular psychiatry 20 (11), 1339-1349, 2015 | 171 | 2015 |
| Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel I Cortes-Ciriano, GJP Van Westen, G Bouvier, M Nilges, JP Overington, ... Bioinformatics 32 (1), 85-95, 2016 | 154 | 2016 |
| Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets GJP van Westen, RF Swier, JK Wegner, AP IJzerman, HWT van Vlijmen, ... Journal of Cheminformatics 5 (1), 41, 2013 | 154 | 2013 |
| Structure-based identification of OATP1B1/3 inhibitors T De Bruyn, GJP Van Westen, AP IJzerman, B Stieger, P de Witte, ... Molecular pharmacology 83 (6), 1257-1267, 2013 | 149 | 2013 |
| Advances and challenges in computational target prediction D Sydow, L Burggraaff, A Szengel, HWT van Vlijmen, AP IJzerman, ... Journal of chemical information and modeling 59 (5), 1728-1742, 2019 | 147 | 2019 |
| Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects I Cortes-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, ... MedChemComm 6 (1), 24-50, 2015 | 139 | 2015 |
| The RESOLUTE consortium: unlocking SLC transporters for drug discovery G Superti-Furga, D Lackner, T Wiedmer, A Ingles-Prieto, B Barbosa, ... Nature reviews Drug discovery 19 (7), 429-430, 2020 | 117 | 2020 |
| Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets GJP van Westen, RF Swier, I Cortes-Ciriano, JK Wegner, JP Overington, ... Journal of cheminformatics 5 (1), 42, 2013 | 109 | 2013 |
| DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology X Liu, K Ye, HWT van Vlijmen, MTM Emmerich, AP IJzerman, ... Journal of cheminformatics 13 (1), 85, 2021 | 105 | 2021 |
| Chemical, target, and bioactive properties of allosteric modulation GJP van Westen, A Gaulton, JP Overington PLoS Computational Biology 10 (4), e1003559, 2014 | 101 | 2014 |
Herman van VlijmenAdjunct Professor Computational Drug DiscoveryVerified email at lacdr.leidenuniv.nl
