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Predicting drug metabolism: experiment and/or computation?
Kirchmair J, Göller AH, Lang D, Kunze J, Testa B, Wilson ID, Glen RC, Schneider G. Kirchmair J, et al. Among authors: goller ah. Nat Rev Drug Discov. 2015 Jun;14(6):387-404. doi: 10.1038/nrd4581. Epub 2015 Apr 24. Nat Rev Drug Discov. 2015. PMID: 25907346 Free article. Review.
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Ache… See abstract for full author list ➔ Fechner U, et al. Among authors: goller ah. J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. J Cheminform. 2016. PMID: 29270804 Free PMC article. No abstract available.
Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters.
Schneckener S, Grimbs S, Hey J, Menz S, Osmers M, Schaper S, Hillisch A, Göller AH. Schneckener S, et al. Among authors: goller ah. J Chem Inf Model. 2019 Nov 25;59(11):4893-4905. doi: 10.1021/acs.jcim.9b00460. Epub 2019 Nov 12. J Chem Inf Model. 2019. PMID: 31714067
The art of atom descriptor design.
Göller AH. Göller AH. Drug Discov Today Technol. 2019 Dec;32-33:37-43. doi: 10.1016/j.ddtec.2020.06.004. Epub 2020 Jul 3. Drug Discov Today Technol. 2019. PMID: 33386093 Free article. Review.
44 results