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Kinetics for Drug Discovery: an industry-driven effort to target drug residence time.
Drug Discov Today. 2017 Jun;22(6):896-911. doi: 10.1016/j.drudis.2017.02.002. Epub 2017 Apr 13.
Drug Discov Today. 2017.
PMID: 28412474
Review.
Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
Schuetz DA, Richter L, Amaral M, Grandits M, Grädler U, Musil D, Buchstaller HP, Eggenweiler HM, Frech M, Ecker GF.
Schuetz DA, et al.
J Med Chem. 2018 May 24;61(10):4397-4411. doi: 10.1021/acs.jmedchem.8b00080. Epub 2018 May 10.
J Med Chem. 2018.
PMID: 29701469
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Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
Schuetz DA, Bernetti M, Bertazzo M, Musil D, Eggenweiler HM, Recanatini M, Masetti M, Ecker GF, Cavalli A.
Schuetz DA, et al.
J Chem Inf Model. 2019 Jan 28;59(1):535-549. doi: 10.1021/acs.jcim.8b00614. Epub 2018 Dec 13.
J Chem Inf Model. 2019.
PMID: 30500211
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A structure-kinetic relationship study using matched molecular pair analysis.
Schuetz DA, Richter L, Martini R, Ecker GF.
Schuetz DA, et al.
RSC Med Chem. 2020 Sep 21;11(11):1285-1294. doi: 10.1039/d0md00178c.
RSC Med Chem. 2020.
PMID: 34085042
Free PMC article.
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GRAIL: GRids of phArmacophore Interaction fieLds.
Schuetz DA, Seidel T, Garon A, Martini R, Körbel M, Ecker GF, Langer T.
Schuetz DA, et al.
J Chem Theory Comput. 2018 Sep 11;14(9):4958-4970. doi: 10.1021/acs.jctc.8b00495. Epub 2018 Aug 20.
J Chem Theory Comput. 2018.
PMID: 30075621
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The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design.
Seidel T, Schuetz DA, Garon A, Langer T.
Seidel T, et al. Among authors: schuetz da.
Prog Chem Org Nat Prod. 2019;110:99-141. doi: 10.1007/978-3-030-14632-0_4.
Prog Chem Org Nat Prod. 2019.
PMID: 31621012
Review.
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Discovery of a dual Ras and ARF6 inhibitor from a GPCR endocytosis screen.
Giubilaro J, Schuetz DA, Stepniewski TM, Namkung Y, Khoury E, Lara-Márquez M, Campbell S, Beautrait A, Armando S, Radresa O, Duchaine J, Lamarche-Vane N, Claing A, Selent J, Bouvier M, Marinier A, Laporte SA.
Giubilaro J, et al. Among authors: schuetz da.
Nat Commun. 2021 Aug 3;12(1):4688. doi: 10.1038/s41467-021-24968-y.
Nat Commun. 2021.
PMID: 34344896
Free PMC article.
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