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A community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, Hetmann… See abstract for full author list ➔ Schimunek J, et al. Among authors: roy a. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free PMC article.
A Discrete Trialane with a Near-Linear Al3 Axis.
Dhara D, Endres L, Roy A, Dewhurst RD, Bertermann R, Fantuzzi F, Braunschweig H. Dhara D, et al. Among authors: roy a. J Am Chem Soc. 2024 Nov 26. doi: 10.1021/jacs.4c10967. Online ahead of print. J Am Chem Soc. 2024. PMID: 39589753
Benchmarking DFT approximations for studying apatites.
Roy A, Kanungo B, Patra PK, Bhattacharya B. Roy A, et al. Phys Chem Chem Phys. 2024 Nov 26. doi: 10.1039/d4cp03169e. Online ahead of print. Phys Chem Chem Phys. 2024. PMID: 39589089
Spectral Clustering, Bayesian Spanning Forest, and Forest Process.
Duan LL, Roy A; Alzheimer’s Disease Neuroimaging Initiative. Duan LL, et al. Among authors: roy a. J Am Stat Assoc. 2024;119(547):2140-2153. doi: 10.1080/01621459.2023.2250098. Epub 2023 Sep 29. J Am Stat Assoc. 2024. PMID: 39583343
7,047 results