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Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment.
Lensink MF, Brysbaert G, Mauri T, Nadzirin N, Velankar S, Chaleil RAG, Clarence T, Bates PA, Kong R, Liu B, Yang G, Liu M, Shi H, Lu X, Chang S, Roy RS, Quadir F, Liu J, Cheng J, Antoniak A, Czaplewski C, Giełdoń A, Kogut M, Lipska AG, Liwo A, Lubecka EA, Maszota-Zieleniak M, Sieradzan AK, Ślusarz R, Wesołowski PA, Zięba K, Del Carpio Muñoz CA, Ichiishi E, Harmalkar A, Gray JJ, Bonvin AMJJ, Ambrosetti F, Vargas Honorato R, Jandova Z, Jiménez-García B, Koukos PI, Van Keulen S, Van Noort CW, Réau M, Roel-Touris J, Kotelnikov S, Padhorny D, Porter KA, Alekseenko A, Ignatov M, Desta I, Ashizawa R, Sun Z, Ghani U, Hashemi N, Vajda S, Kozakov D, Rosell M, Rodríguez-Lumbreras LA, Fernandez-Recio J, Karczynska A, Grudinin S, Yan Y, Li H, Lin P, Huang SY, Christoffer C, Terashi G, Verburgt J, Sarkar D, Aderinwale T, Wang X, Kihara D, Nakamura T, Hanazono Y, Gowthaman R, Guest JD, Yin R, Taherzadeh G, Pierce BG, Barradas-Bautista D, Cao Z, Cavallo L, Oliva R, Sun Y, Zhu S, Shen Y, Park T, Woo H, Yang J, Kwon S, Won J, Seok C, Kiyota Y, Kobayashi S, Harada Y, Takeda-Shitaka M, Kundrotas PJ, Singh A, Vakser IA, Dapkūnas J, Olechnovič K, Venclovas Č, Duan R, Qiu L, Xu X, Zhang S, Zou X,… See abstract for full author list ➔ Lensink MF, et al. Among authors: alekseenko a. Proteins. 2021 Dec;89(12):1800-1823. doi: 10.1002/prot.26222. Epub 2021 Sep 13. Proteins. 2021. PMID: 34453465 Free PMC article.
Monte Carlo on the manifold and MD refinement for binding pose prediction of protein-ligand complexes: 2017 D3R Grand Challenge.
Ignatov M, Liu C, Alekseenko A, Sun Z, Padhorny D, Kotelnikov S, Kazennov A, Grebenkin I, Kholodov Y, Kolosvari I, Perez A, Dill K, Kozakov D. Ignatov M, et al. Among authors: alekseenko a. J Comput Aided Mol Des. 2019 Jan;33(1):119-127. doi: 10.1007/s10822-018-0176-0. Epub 2018 Nov 12. J Comput Aided Mol Des. 2019. PMID: 30421350 Free PMC article.
ClusPro LigTBM: Automated Template-based Small Molecule Docking.
Alekseenko A, Kotelnikov S, Ignatov M, Egbert M, Kholodov Y, Vajda S, Kozakov D. Alekseenko A, et al. J Mol Biol. 2020 May 15;432(11):3404-3410. doi: 10.1016/j.jmb.2019.12.011. Epub 2019 Dec 19. J Mol Biol. 2020. PMID: 31863748 Free PMC article.
Protein-ligand docking using FFT based sampling: D3R case study.
Padhorny D, Hall DR, Mirzaei H, Mamonov AB, Moghadasi M, Alekseenko A, Beglov D, Kozakov D. Padhorny D, et al. Among authors: alekseenko a. J Comput Aided Mol Des. 2018 Jan;32(1):225-230. doi: 10.1007/s10822-017-0069-7. Epub 2017 Nov 3. J Comput Aided Mol Des. 2018. PMID: 29101520 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: alekseenko a. 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.
159 results