Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?

Autor: Shaimardanov AR; Department of Chemistry, Lomonosov Moscow State University, Moscow, Russian Federation., Shulga DA; Department of Chemistry, Lomonosov Moscow State University, Moscow, Russian Federation., Palyulin VA; Department of Chemistry, Lomonosov Moscow State University, Moscow, Russian Federation.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 Aug 05; Vol. 45 (21), pp. 1806-1820. Date of Electronic Publication: 2024 Apr 25.

Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features.

Autor: Shulga DA; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, 119991 Moscow, Russia., Shaimardanov AR; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, 119991 Moscow, Russia., Ivanov NN; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, 119991 Moscow, Russia., Palyulin VA; Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, 119991 Moscow, Russia.

Publikováno v: International journal of molecular sciences [Int J Mol Sci] 2022 Nov 30; Vol. 23 (23). Date of Electronic Publication: 2022 Nov 30.

Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity.

Autor: Shaimardanov AR; Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russian Federation., Shulga DA; Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russian Federation., Palyulin VA; Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russian Federation.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2019 Apr 22; Vol. 59 (4), pp. 1434-1443. Date of Electronic Publication: 2019 Apr 03.