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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects.
Schindler CEM, Baumann H, Blum A, Böse D, Buchstaller HP, Burgdorf L, Cappel D, Chekler E, Czodrowski P, Dorsch D, Eguida MKI, Follows B, Fuchß T, Grädler U, Gunera J, Johnson T, Jorand Lebrun C, Karra S, Klein M, Knehans T, Koetzner L, Krier M, Leiendecker M, Leuthner B, Li L, Mochalkin I, Musil D, Neagu C, Rippmann F, Schiemann K, Schulz R, Steinbrecher T, Tanzer EM, Unzue Lopez A, Viacava Follis A, Wegener A, Kuhn D. Schindler CEM, et al. Among authors: baumann h. J Chem Inf Model. 2020 Nov 23;60(11):5457-5474. doi: 10.1021/acs.jcim.0c00900. Epub 2020 Sep 3. J Chem Inf Model. 2020. PMID: 32813975
Alchemical absolute protein-ligand binding free energies for drug design.
Khalak Y, Tresadern G, Aldeghi M, Baumann HM, Mobley DL, de Groot BL, Gapsys V. Khalak Y, et al. Among authors: baumann hm. Chem Sci. 2021 Sep 24;12(41):13958-13971. doi: 10.1039/d1sc03472c. eCollection 2021 Oct 27. Chem Sci. 2021. PMID: 34760182 Free PMC article.
640 results