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Exploring protein hotspots by optimized fragment pharmacophores.
Bajusz D, Wade WS, Satała G, Bojarski AJ, Ilaš J, Ebner J, Grebien F, Papp H, Jakab F, Douangamath A, Fearon D, von Delft F, Schuller M, Ahel I, Wakefield A, Vajda S, Gerencsér J, Pallai P, Keserű GM. Bajusz D, et al. Among authors: vajda s. Nat Commun. 2021 May 27;12(1):3201. doi: 10.1038/s41467-021-23443-y. Nat Commun. 2021. PMID: 34045440 Free PMC article.
How proteins bind macrocycles.
Villar EA, Beglov D, Chennamadhavuni S, Porco JA Jr, Kozakov D, Vajda S, Whitty A. Villar EA, et al. Among authors: vajda s. Nat Chem Biol. 2014 Sep;10(9):723-31. doi: 10.1038/nchembio.1584. Epub 2014 Jul 20. Nat Chem Biol. 2014. PMID: 25038790 Free PMC article.
Exploring the structural origins of cryptic sites on proteins.
Beglov D, Hall DR, Wakefield AE, Luo L, Allen KN, Kozakov D, Whitty A, Vajda S. Beglov D, et al. Among authors: vajda s. Proc Natl Acad Sci U S A. 2018 Apr 10;115(15):E3416-E3425. doi: 10.1073/pnas.1711490115. Epub 2018 Mar 26. Proc Natl Acad Sci U S A. 2018. PMID: 29581267 Free PMC article.
Why Some Targets Benefit from beyond Rule of Five Drugs.
Egbert M, Whitty A, Keserű GM, Vajda S. Egbert M, et al. Among authors: vajda s. J Med Chem. 2019 Nov 27;62(22):10005-10025. doi: 10.1021/acs.jmedchem.8b01732. Epub 2019 Jun 26. J Med Chem. 2019. PMID: 31188592 Free PMC article.
Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases.
Yueh C, Rettenmaier J, Xia B, Hall DR, Alekseenko A, Porter KA, Barkovich K, Keseru G, Whitty A, Wells JA, Vajda S, Kozakov D. Yueh C, et al. Among authors: vajda s. J Med Chem. 2019 Jul 25;62(14):6512-6524. doi: 10.1021/acs.jmedchem.9b00089. Epub 2019 Jul 5. J Med Chem. 2019. PMID: 31274316 Free PMC article. Review.
Structure-Based Analysis of Cryptic-Site Opening.
Sun Z, Wakefield AE, Kolossvary I, Beglov D, Vajda S. Sun Z, et al. Among authors: vajda s. Structure. 2020 Feb 4;28(2):223-235.e2. doi: 10.1016/j.str.2019.11.007. Epub 2019 Dec 3. Structure. 2020. PMID: 31810712 Free PMC article.
Mapping the binding sites of challenging drug targets.
Wakefield AE, Kozakov D, Vajda S. Wakefield AE, et al. Among authors: vajda s. Curr Opin Struct Biol. 2022 Aug;75:102396. doi: 10.1016/j.sbi.2022.102396. Epub 2022 May 27. Curr Opin Struct Biol. 2022. PMID: 35636004 Free PMC article. Review.
267 results