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Artificial intelligence for natural product drug discovery.
Mullowney MW, Duncan KR, Elsayed SS, Garg N, van der Hooft JJJ, Martin NI, Meijer D, Terlouw BR, Biermann F, Blin K, Durairaj J, Gorostiola González M, Helfrich EJN, Huber F, Leopold-Messer S, Rajan K, de Rond T, van Santen JA, Sorokina M, Balunas MJ, Beniddir MA, van Bergeijk DA, Carroll LM, Clark CM, Clevert DA, Dejong CA, Du C, Ferrinho S, Grisoni F, Hofstetter A, Jespers W, Kalinina OV, Kautsar SA, Kim H, Leao TF, Masschelein J, Rees ER, Reher R, Reker D, Schwaller P, Segler M, Skinnider MA, Walker AS, Willighagen EL, Zdrazil B, Ziemert N, Goss RJM, Guyomard P, Volkamer A, Gerwick WH, Kim HU, Müller R, van Wezel GP, van Westen GJP, Hirsch AKH, Linington RG, Robinson SL, Medema MH. Mullowney MW, et al. Among authors: van westen gjp. Nat Rev Drug Discov. 2023 Nov;22(11):895-916. doi: 10.1038/s41573-023-00774-7. Epub 2023 Sep 11. Nat Rev Drug Discov. 2023. PMID: 37697042 Review.
Random Forest ensembles for detection and prediction of Alzheimer's disease with a good between-cohort robustness.
Lebedev AV, Westman E, Van Westen GJ, Kramberger MG, Lundervold A, Aarsland D, Soininen H, Kłoszewska I, Mecocci P, Tsolaki M, Vellas B, Lovestone S, Simmons A; Alzheimer's Disease Neuroimaging Initiative and the AddNeuroMed consortium. Lebedev AV, et al. Neuroimage Clin. 2014 Aug 28;6:115-25. doi: 10.1016/j.nicl.2014.08.023. eCollection 2014. Neuroimage Clin. 2014. PMID: 25379423 Free PMC article. Clinical Trial.
Advances and Challenges in Computational Target Prediction.
Sydow D, Burggraaff L, Szengel A, van Vlijmen HWT, IJzerman AP, van Westen GJP, Volkamer A. Sydow D, et al. Among authors: van westen gjp, van vlijmen hwt. J Chem Inf Model. 2019 May 28;59(5):1728-1742. doi: 10.1021/acs.jcim.8b00832. Epub 2019 Feb 28. J Chem Inf Model. 2019. PMID: 30817146 Review.
Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors.
Burggraaff L, Lenselink EB, Jespers W, van Engelen J, Bongers BJ, González MG, Liu R, Hoos HH, van Vlijmen HWT, IJzerman AP, van Westen GJP. Burggraaff L, et al. Among authors: van westen gjp, van vlijmen hwt, van engelen j. J Chem Inf Model. 2020 Sep 28;60(9):4283-4295. doi: 10.1021/acs.jcim.9b01204. Epub 2020 May 12. J Chem Inf Model. 2020. PMID: 32343143 Free PMC article.
Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics.
Gao Y, van Haren MJ, Buijs N, Innocenti P, Zhang Y, Sartini D, Campagna R, Emanuelli M, Parsons RB, Jespers W, Gutiérrez-de-Terán H, van Westen GJP, Martin NI. Gao Y, et al. Among authors: van westen gjp, van haren mj. J Med Chem. 2021 Sep 9;64(17):12938-12963. doi: 10.1021/acs.jmedchem.1c01094. Epub 2021 Aug 23. J Med Chem. 2021. PMID: 34424711 Free PMC article.
Oncological drug discovery: AI meets structure-based computational research.
Gorostiola González M, Janssen APA, IJzerman AP, Heitman LH, van Westen GJP. Gorostiola González M, et al. Among authors: van westen gjp. Drug Discov Today. 2022 Jun;27(6):1661-1670. doi: 10.1016/j.drudis.2022.03.005. Epub 2022 Mar 14. Drug Discov Today. 2022. PMID: 35301149 Free article. Review.
112 results