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Page 1
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: mochalkin i. 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
Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Qiu H, Liu-Bujalski L, Caldwell RD, Follis AV, Gardberg A, Goutopoulos A, Grenningloh R, Head J, Johnson T, Jones R, Mochalkin I, Morandi F, Neagu C, Sherer B. Qiu H, et al. Among authors: mochalkin i. Bioorg Med Chem Lett. 2018 Sep 15;28(17):2939-2944. doi: 10.1016/j.bmcl.2018.07.008. Epub 2018 Jul 5. Bioorg Med Chem Lett. 2018. PMID: 30122225
Optimization of the efflux ratio and permeability of covalent irreversible BTK inhibitors.
Qiu H, Liu-Bujalski L, Caldwell RD, Viacava Follis A, Gardberg A, Goutopoulos A, Grenningloh R, Head J, Johnson T, Jones CCV, Jones R, Mochalkin I, Morandi F, Neagu C, Potnick J, Sherer B. Qiu H, et al. Among authors: mochalkin i. Bioorg Med Chem Lett. 2018 Nov 1;28(20):3307-3311. doi: 10.1016/j.bmcl.2018.09.018. Epub 2018 Sep 15. Bioorg Med Chem Lett. 2018. PMID: 30243592
Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Caldwell R, Liu-Bujalski L, Qiu H, Mochalkin I, Jones R, Neagu C, Goutopoulos A, Grenningloh R, Johnson T, Sherer B, Gardberg A, Follis AV, Morandi F, Head J. Caldwell R, et al. Among authors: mochalkin i. Bioorg Med Chem Lett. 2018 Nov 15;28(21):3419-3424. doi: 10.1016/j.bmcl.2018.09.033. Epub 2018 Sep 27. Bioorg Med Chem Lett. 2018. PMID: 30290988
Discovery of Affinity-Based Probes for Btk Occupancy Assays.
Qiu H, Caldwell R, Liu-Bujalski L, Goutopoulos A, Jones R, Potnick J, Sherer B, Bender A, Grenningloh R, Xu D, Gardberg A, Mochalkin I, Johnson T, Viacava Follis A, Head J, Morandi F. Qiu H, et al. Among authors: mochalkin i. ChemMedChem. 2019 Jan 22;14(2):217-223. doi: 10.1002/cmdc.201800714. Epub 2019 Jan 9. ChemMedChem. 2019. PMID: 30521698
Discovery of 4-aminopyrimidine analogs as highly potent dual P70S6K/Akt inhibitors.
Xiao Y, Huck BR, Lan R, DeSelm L, Chen X, Qiu H, Neagu C, Johnson T, Mochalkin I, Gardberg A, Jiang X, Tian H, Dutt V, Santos D, Head J, Jackson J, Syed S, Lin J, Wilker E, Ma J, Clark A, Machl A, Bankston D, Jones CCV, Goutopoulos A, Sherer B. Xiao Y, et al. Among authors: mochalkin i. Bioorg Med Chem Lett. 2021 Oct 15;50:128352. doi: 10.1016/j.bmcl.2021.128352. Epub 2021 Sep 2. Bioorg Med Chem Lett. 2021. PMID: 34481987
Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases.
Caldwell RD, Qiu H, Askew BC, Bender AT, Brugger N, Camps M, Dhanabal M, Dutt V, Eichhorn T, Gardberg AS, Goutopoulos A, Grenningloh R, Head J, Healey B, Hodous BL, Huck BR, Johnson TL, Jones C, Jones RC, Mochalkin I, Morandi F, Nguyen N, Meyring M, Potnick JR, Santos DC, Schmidt R, Sherer B, Shutes A, Urbahns K, Follis AV, Wegener AA, Zimmerli SC, Liu-Bujalski L. Caldwell RD, et al. Among authors: mochalkin i. J Med Chem. 2019 Sep 12;62(17):7643-7655. doi: 10.1021/acs.jmedchem.9b00794. Epub 2019 Aug 15. J Med Chem. 2019. PMID: 31368705
Corrigendum to "Discovery of 4-aminopyrimidine analogs as highly potent dual P70S6K/Akt inhibitors" [Bioorgan. Med. Chem. Lett. 50 (2021) 128352].
Xiao Y, Huck BR, Lan R, DeSelm L, Chen X, Qiu H, Neagu C, Johnson T, Mochalkin I, Gardberg A, Jiang X, Tian H, Dutt V, Santos D, Head J, Jackson J, Syed S, Lin J, Wilker E, Ma J, Clark A, Machl A, Bankston D, Jones CCV, Goutopoulos A, Sherer B. Xiao Y, et al. Among authors: mochalkin i. Bioorg Med Chem Lett. 2022 Jul 1;67:128758. doi: 10.1016/j.bmcl.2022.128758. Epub 2022 Apr 25. Bioorg Med Chem Lett. 2022. PMID: 35484006 No abstract available.
Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
DeSelm L, Huck B, Lan R, Neagu C, Potnick J, Xiao Y, Chen X, Jones R, Richardson TE, Heasley BH, Haxell T, Moore J, Tian H, Georgi K, Rohdich F, Sutton A, Johnson T, Mochalkin I, Jackson J, Lin J, Crowley L, Machl A, Clark A, Wilker E, Sherer B, Goutopoulos A. DeSelm L, et al. Among authors: mochalkin i. J Med Chem. 2021 Oct 14;64(19):14603-14619. doi: 10.1021/acs.jmedchem.1c01087. Epub 2021 Oct 1. J Med Chem. 2021. PMID: 34596404
Discovery of 6-ethyl-2,4-diaminopyrimidine-based small molecule renin inhibitors.
Holsworth DD, Jalaie M, Belliotti T, Cai C, Collard W, Ferreira S, Powell NA, Stier M, Zhang E, McConnell P, Mochalkin I, Ryan MJ, Bryant J, Li T, Kasani A, Subedi R, Maiti SN, Edmunds JJ. Holsworth DD, et al. Among authors: mochalkin i. Bioorg Med Chem Lett. 2007 Jul 1;17(13):3575-80. doi: 10.1016/j.bmcl.2007.04.052. Epub 2007 Apr 25. Bioorg Med Chem Lett. 2007. PMID: 17482464
32 results