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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: jespers w. 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.
UnCorrupt SMILES: a novel approach to de novo design.
Schoenmaker L, Béquignon OJM, Jespers W, van Westen GJP. Schoenmaker L, et al. Among authors: jespers w. J Cheminform. 2023 Feb 14;15(1):22. doi: 10.1186/s13321-023-00696-x. J Cheminform. 2023. PMID: 36788579 Free PMC article.
Papyrus: a large-scale curated dataset aimed at bioactivity predictions.
Béquignon OJM, Bongers BJ, Jespers W, IJzerman AP, van der Water B, van Westen GJP. Béquignon OJM, et al. Among authors: jespers w. J Cheminform. 2023 Jan 6;15(1):3. doi: 10.1186/s13321-022-00672-x. J Cheminform. 2023. PMID: 36609528 Free PMC article.
Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors.
Bongers BJ, Gorostiola González M, Wang X, van Vlijmen HWT, Jespers W, Gutiérrez-de-Terán H, Ye K, IJzerman AP, Heitman LH, van Westen GJP. Bongers BJ, et al. Among authors: jespers w. Sci Rep. 2022 Dec 13;12(1):21534. doi: 10.1038/s41598-022-25323-x. Sci Rep. 2022. PMID: 36513718 Free PMC article.
37 results