Maria Kadukova

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 8

Top Topics

Convolutional Neural Network

Lessons Learned

Protein Structure

Grand Challenge

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Egor Marin, Margarita Kovaleva, Maria Kadukova, Khalid Mustafin, Polina Khorn, Andrey Rogachev, Alexey Mishin, Albert Guskov, Valentin Borshchevskiy
Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library Docking. J. Chem. Inf. Model. 64 (7) (2024)
Ilia Igashov, Kliment Olechnovic, Maria Kadukova, Ceslovas Venclovas, Sergei Grudinin
VoroCNN: deep convolutional neural network built on 3D Voronoi tessellation of protein structures. Bioinform. 37 (16) (2021)
Maria Kadukova, Karina dos Santos Machado, Pablo Chacón, Sergei Grudinin
KORP-PL: a coarse-grained knowledge-based scoring function for protein-ligand interactions. Bioinform. 37 (7) (2021)
Maria Kadukova, Vladimir Chupin, Sergei Grudinin
Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4. J. Comput. Aided Mol. Des. 34 (2) (2020)
Maria Kadukova, Sergei Grudinin
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2. J. Comput. Aided Mol. Des. 32 (1) (2018)
Maria Kadukova, Sergei Grudinin
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization. J. Comput. Aided Mol. Des. 31 (10) (2017)
Sergei Grudinin, Maria Kadukova, Andreas Eisenbarth, Simon Marillet, Frédéric Cazals
Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation. J. Comput. Aided Mol. Des. 30 (9) (2016)
Maria Kadukova, Sergei Grudinin
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates. J. Chem. Inf. Model. 56 (8) (2016)