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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, Achenbach J… See abstract for full author list ➔ Fechner U, et al. Among authors: steinbrecher tb. 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.
Accurate Binding Free Energy Predictions in Fragment Optimization.
Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W. Steinbrecher TB, et al. J Chem Inf Model. 2015 Nov 23;55(11):2411-20. doi: 10.1021/acs.jcim.5b00538. Epub 2015 Oct 21. J Chem Inf Model. 2015. PMID: 26457994
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R. Wang L, et al. J Am Chem Soc. 2015 Feb 25;137(7):2695-703. doi: 10.1021/ja512751q. Epub 2015 Feb 12. J Am Chem Soc. 2015. PMID: 25625324
Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.
Jacobson LD, Bochevarov AD, Watson MA, Hughes TF, Rinaldo D, Ehrlich S, Steinbrecher TB, Vaitheeswaran S, Philipp DM, Halls MD, Friesner RA. Jacobson LD, et al. Among authors: steinbrecher tb. J Chem Theory Comput. 2017 Nov 14;13(11):5780-5797. doi: 10.1021/acs.jctc.7b00764. Epub 2017 Oct 17. J Chem Theory Comput. 2017. PMID: 28957627
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. 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
52 results