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Accelerating drug target inhibitor discovery with a deep generative foundation model.
Chenthamarakshan V, Hoffman SC, Owen CD, Lukacik P, Strain-Damerell C, Fearon D, Malla TR, Tumber A, Schofield CJ, Duyvesteyn HME, Dejnirattisai W, Carrique L, Walter TS, Screaton GR, Matviiuk T, Mojsilovic A, Crain J, Walsh MA, Stuart DI, Das P. Chenthamarakshan V, et al. Among authors: malla tr. Sci Adv. 2023 Jun 23;9(25):eadg7865. doi: 10.1126/sciadv.adg7865. Epub 2023 Jun 21. Sci Adv. 2023. PMID: 37343087 Free PMC article.
Non-Hydrolytic β-Lactam Antibiotic Fragmentation by l,d-Transpeptidases and Serine β-Lactamase Cysteine Variants.
Lohans CT, Chan HTH, Malla TR, Kumar K, Kamps JJAG, McArdle DJB, van Groesen E, de Munnik M, Tooke CL, Spencer J, Paton RS, Brem J, Schofield CJ. Lohans CT, et al. Among authors: malla tr. Angew Chem Int Ed Engl. 2019 Feb 11;58(7):1990-1994. doi: 10.1002/anie.201809424. Epub 2019 Jan 21. Angew Chem Int Ed Engl. 2019. PMID: 30569575 Free PMC article.
Mass spectrometry reveals potential of β-lactams as SARS-CoV-2 Mpro inhibitors.
Malla TR, Tumber A, John T, Brewitz L, Strain-Damerell C, Owen CD, Lukacik P, Chan HTH, Maheswaran P, Salah E, Duarte F, Yang H, Rao Z, Walsh MA, Schofield CJ. Malla TR, et al. Chem Commun (Camb). 2021 Feb 15;57(12):1430-1433. doi: 10.1039/d0cc06870e. Chem Commun (Camb). 2021. PMID: 33462575 Free PMC article.
Faropenem reacts with serine and metallo-β-lactamases to give multiple products.
Lucic A, Hinchliffe P, Malla TR, Tooke CL, Brem J, Calvopiña K, Lohans CT, Rabe P, McDonough MA, Armistead T, Orville AM, Spencer J, Schofield CJ. Lucic A, et al. Among authors: malla tr. Eur J Med Chem. 2021 Apr 5;215:113257. doi: 10.1016/j.ejmech.2021.113257. Epub 2021 Feb 9. Eur J Med Chem. 2021. PMID: 33618159 Free PMC article.
Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Redhead MA, Owen CD, Brewitz L, Collette AH, Lukacik P, Strain-Damerell C, Robinson SW, Collins PM, Schäfer P, Swindells M, Radoux CJ, Hopkins IN, Fearon D, Douangamath A, von Delft F, Malla TR, Vangeel L, Vercruysse T, Thibaut J, Leyssen P, Nguyen TT, Hull M, Tumber A, Hallett DJ, Schofield CJ, Stuart DI, Hopkins AL, Walsh MA. Redhead MA, et al. Among authors: malla tr. Sci Rep. 2021 Jun 24;11(1):13208. doi: 10.1038/s41598-021-92416-4. Sci Rep. 2021. PMID: 34168183 Free PMC article.
Publisher Correction: Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Redhead MA, Owen CD, Brewitz L, Collette AH, Lukacik P, Strain-Damerell C, Robinson SW, Collins PM, Schäfer P, Swindells M, Radoux CJ, Hopkins IN, Fearon D, Douangamath A, von Delft F, Malla TR, Vangeel L, Vercruysse T, Thibaut J, Leyssen P, Nguyen TT, Hull M, Tumber A, Hallett DJ, Schofield CJ, Stuart DI, Hopkins AL, Walsh MA. Redhead MA, et al. Among authors: malla tr. Sci Rep. 2021 Sep 28;11(1):19633. doi: 10.1038/s41598-021-99041-1. Sci Rep. 2021. PMID: 34584208 Free PMC article. No abstract available.
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding.
Chan HTH, Moesser MA, Walters RK, Malla TR, Twidale RM, John T, Deeks HM, Johnston-Wood T, Mikhailov V, Sessions RB, Dawson W, Salah E, Lukacik P, Strain-Damerell C, Owen CD, Nakajima T, Świderek K, Lodola A, Moliner V, Glowacki DR, Spencer J, Walsh MA, Schofield CJ, Genovese L, Shoemark DK, Mulholland AJ, Duarte F, Morris GM. Chan HTH, et al. Among authors: malla tr. Chem Sci. 2021 Sep 6;12(41):13686-13703. doi: 10.1039/d1sc03628a. eCollection 2021 Oct 27. Chem Sci. 2021. PMID: 34760153 Free PMC article.
18 results