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2022 4
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Page 1
High Accuracy Prediction of PROTAC Complex Structures.
Ignatov M, Jindal A, Kotelnikov S, Beglov D, Posternak G, Tang X, Maisonneuve P, Poda G, Batey RA, Sicheri F, Whitty A, Tonge PJ, Vajda S, Kozakov D. Ignatov M, et al. J Am Chem Soc. 2023 Apr 5;145(13):7123-7135. doi: 10.1021/jacs.2c09387. Epub 2023 Mar 24. J Am Chem Soc. 2023. PMID: 36961978 Free PMC article.
Heli-SMACC: Helicase-targeting SMAll Molecule Compound Collection.
Martin HJ, Hossain MA, Wellnitz J, Kelestemur E, Hochuli JE, Parveen S, Arrowsmith C, Willson TM, Muratov E, Tropsha A. Martin HJ, et al. bioRxiv [Preprint]. 2024 Jul 8:2024.07.04.602122. doi: 10.1101/2024.07.04.602122. bioRxiv. 2024. PMID: 39026851 Free PMC article. Preprint.
Conserved coronavirus proteins as targets of broad-spectrum antivirals.
Melo-Filho CC, Bobrowski T, Martin HJ, Sessions Z, Popov KI, Moorman NJ, Baric RS, Muratov EN, Tropsha A. Melo-Filho CC, et al. Antiviral Res. 2022 Aug;204:105360. doi: 10.1016/j.antiviral.2022.105360. Epub 2022 Jun 9. Antiviral Res. 2022. PMID: 35691424 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. 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 Free PMC article.
A data science roadmap for open science organizations engaged in early-stage drug discovery.
Edfeldt K, Edwards AM, Engkvist O, Günther J, Hartley M, Hulcoop DG, Leach AR, Marsden BD, Menge A, Misquitta L, Müller S, Owen DR, Schütt KT, Skelton N, Steffen A, Tropsha A, Vernet E, Wang Y, Wellnitz J, Willson TM, Clevert DA, Haibe-Kains B, Schiavone LH, Schapira M. Edfeldt K, et al. Nat Commun. 2024 Jul 5;15(1):5640. doi: 10.1038/s41467-024-49777-x. Nat Commun. 2024. PMID: 38965235 Free PMC article. Review.
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.
Small Molecule Antiviral Compound Collection (SMACC): a database to support the discovery of broad-spectrum antiviral drug molecules.
Martin HJ, Melo-Filho CC, Korn D, Eastman RT, Rai G, Simeonov A, Zakharov AV, Muratov E, Tropsha A. Martin HJ, et al. bioRxiv [Preprint]. 2022 Jul 11:2022.07.09.499397. doi: 10.1101/2022.07.09.499397. bioRxiv. 2022. Update in: Antiviral Res. 2023 Sep;217:105620. doi: 10.1016/j.antiviral.2023.105620 PMID: 35860225 Free PMC article. Updated. Preprint.
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. Update in: ACS Pharmacol Transl Sci. 2022 Jun 22;5(7):468-478. doi: 10.1021/acsptsci.2c00049 PMID: 35313579 Free PMC article. Updated. Preprint.
15 results