Showing results (1-10 of 71) with videos related to
Sort By:
Pageof 8
Journal of Chemical Information and Modeling|July 14, 2016
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D CoordinatesMaria Kadukova, Sergei GrudininJournal of Computer-Aided Molecular Design|September 16, 2017
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2Maria Kadukova, Sergei GrudininJournal of Computer-Aided Molecular Design|September 19, 2017
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimizationMaria Kadukova, Sergei GrudininJournal of Computer-Aided Molecular Design|December 1, 2019
Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4Maria Kadukova, Vladimir Chupin, Sergei GrudininBioinformatics (Oxford, England)|August 26, 2020
KORP-PL: a coarse-grained knowledge-based scoring function for protein-ligand interactionsMaria Kadukova, Karina Dos Santos Machado, Pablo Chacón, et al.Journal of Computer-Aided Molecular Design|October 9, 2016
Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimationSergei Grudinin, Maria Kadukova, Andreas Eisenbarth, et al.Bioinformatics (Oxford, England)|February 23, 2021
VoroCNN: deep convolutional neural network built on 3D Voronoi tessellation of protein structuresIlia Igashov, Kliment Olechnovič, Maria Kadukova, et al.Acta Crystallographica. Section D, Biological Crystallography|August 2, 2014
HermiteFit: fast-fitting atomic structures into a low-resolution density map using three-dimensional orthogonal Hermite functionsGeorgy Derevyanko, Sergei GrudininJournal of Computational Chemistry|March 12, 2014
Rapid determination of RMSDs corresponding to macromolecular rigid body motionsPetr Popov, Sergei GrudininJournal of Chemical Theory and Computation|April 6, 2017
NOLB: Nonlinear Rigid Block Normal-Mode Analysis MethodAlexandre Hoffmann, Sergei GrudininPageof 8