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Allosteric binders of ACE2 are promising anti-SARS-CoV-2 agents.
Hochuli JE, Jain S, Melo-Filho C, Sessions ZL, Bobrowski T, Choe J, Zheng J, Eastman R, Talley DC, Rai G, Simeonov A, Tropsha A, Muratov EN, Baljinnyam B, Zakharov AV. Hochuli JE, et al. bioRxiv [Preprint]. 2022 Mar 16:2022.03.15.484484. doi: 10.1101/2022.03.15.484484. bioRxiv. 2022. PMID: 35313579 Free PMC article. Updated. Preprint.
SCAM Detective: Accurate Predictor of Small, Colloidally Aggregating Molecules.
Alves VM, Capuzzi SJ, Braga RC, Korn D, Hochuli JE, Bowler KH, Yasgar A, Rai G, Simeonov A, Muratov EN, Zakharov AV, Tropsha A. Alves VM, et al. Among authors: hochuli je. J Chem Inf Model. 2020 Aug 24;60(8):4056-4063. doi: 10.1021/acs.jcim.0c00415. Epub 2020 Aug 2. J Chem Inf Model. 2020. PMID: 32678597
Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents.
Hochuli JE, Jain S, Melo-Filho C, Sessions ZL, Bobrowski T, Choe J, Zheng J, Eastman R, Talley DC, Rai G, Simeonov A, Tropsha A, Muratov EN, Baljinnyam B, Zakharov AV. Hochuli JE, et al. ACS Pharmacol Transl Sci. 2022 Jun 22;5(7):468-478. doi: 10.1021/acsptsci.2c00049. eCollection 2022 Jul 8. ACS Pharmacol Transl Sci. 2022. PMID: 35821746 Free PMC article.
Cheminformatics-Guided Cell-Free Exploration of Peptide Natural Products.
Pelton JM, Hochuli JE, Sadecki PW, Katoh T, Suga H, Hicks LM, Muratov EN, Tropsha A, Bowers AA. Pelton JM, et al. Among authors: hochuli je. J Am Chem Soc. 2024 Mar 27;146(12):8016-8030. doi: 10.1021/jacs.3c11306. Epub 2024 Mar 12. J Am Chem Soc. 2024. PMID: 38470819
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles.
Rath M, Wellnitz J, Martin HJ, Melo-Filho C, Hochuli JE, Silva GM, Beasley JM, Travis M, Sessions ZL, Popov KI, Zakharov AV, Cherkasov A, Alves V, Muratov EN, Tropsha A. Rath M, et al. Among authors: hochuli je. J Med Chem. 2024 Apr 25;67(8):6508-6518. doi: 10.1021/acs.jmedchem.3c02446. Epub 2024 Apr 3. J Med Chem. 2024. PMID: 38568752