Suivre
Maria Kadukova
Maria Kadukova
PhD student, Moscow Institute of Physics and Technology; Grenoble Alps University
Adresse e-mail validée de phystech.edu
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Année
Blind prediction of homo‐and hetero‐protein complexes: The CASP13‐CAPRI experiment
MF Lensink, G Brysbaert, N Nadzirin, S Velankar, RAG Chaleil, T Gerguri, ...
Proteins: Structure, Function, and Bioinformatics 87 (12), 1200-1221, 2019
732019
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization
M Kadukova, S Grudinin
Journal of computer-aided molecular design 31 (10), 943-958, 2017
272017
Predicting binding poses and affinities for protein-ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation
S Grudinin, M Kadukova, A Eisenbarth, S Marillet, F Cazals
Journal of computer-aided molecular design 30 (9), 791-804, 2016
222016
VoroCNN: deep convolutional neural network built on 3D Voronoi tessellation of protein structures
I Igashov, K Olechnovič, M Kadukova, Č Venclovas, S Grudinin
Bioinformatics 37 (16), 2332-2339, 2021
192021
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2
M Kadukova, S Grudinin
Journal of computer-aided molecular design 32 (1), 151-162, 2018
192018
Knodle: a support vector machines-based automatic perception of organic molecules from 3D coordinates
M Kadukova, S Grudinin
Journal of Chemical Information and Modeling 56 (8), 1410-1419, 2016
192016
KORP-PL: a coarse-grained knowledge-based scoring function for protein–ligand interactions
M Kadukova, KS Machado, P Chacón, S Grudinin
Bioinformatics 37 (7), 943-950, 2021
82021
Hydroxylation of antitubercular drug candidate, SQ109, by mycobacterial cytochrome P450
S Bukhdruker, T Varaksa, I Grabovec, E Marin, P Shabunya, M Kadukova, ...
International journal of molecular sciences 21 (20), 7683, 2020
62020
Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4
M Kadukova, V Chupin, S Grudinin
Journal of Computer-Aided Molecular Design 34 (2), 191-200, 2020
62020
Chauvot de Beauchêne I
MF Lensink, G Brysbaert, N Nadzirin, S Velankar, RAG Chaleil, T Gerguri, ...
Maigret, B, 1200-1221, 2019
52019
Développement de nouveaux modèles, basés sur les données, pour prédire les interactions entre protéines et petites molécules
M Kadukova
Université Grenoble Alpes, 2021
2021
Development of novel algorithms for data-driven prediction of interactions between proteins and small molecules
M Kadukova
Université Grenoble Alpes [2020-....]; Moscow Institute of Physics and …, 2021
2021
Convex-PLR-Revisiting affinity predictions and virtual screening using physics-informed machine learning
M Kadukova, V Chupin, S Grudinin
bioRxiv, 2021
2021
Développement de nouveaux modèles, basés sur les données, pour prédire les interactions entre protéines et petites molécules: Development of novel algorithms for data-driven …
M Kadukova
Université Grenoble Alpes; Moscow Institute of Physics and Technology (Moscou), 2021
2021
KORP-PL: a coarse-grained knowledge-based scoring function for protein-ligand interactions
P Chacón, M Kadukova, K Santos Machado, S Grudinin
Oxford University Press, 2020
2020
Knowledge-based prediction of protein-ligand binding affinities
M Kadukova, V Chupin, S Grudinin
JOURNAL OF BIOENERGETICS AND BIOMEMBRANES 50 (6), 546-547, 2018
2018
Using machine learning to predict protein-ligand interactions
M Kadukova, S Grudinin
Understanding Protein Interactions: from Molecules to Organisms, 16, 2017
2017
KNODLE-A MACHINE LEARNING-BASED TOOL FOR PERCEPTION OF ORGANIC MOLECULES FROM 3D COORDINATES
MN Kadukova, S Grudinin
ХХ Менделеевский съезд по общей и прикладной химии, 138-138, 2016
2016
Supporting information for: Knodle, a Support Vector Machines-based automatic perception of organic molecules from 3D coordinates
M Kadukova, S Grudinin
Univ. Grenoble Alpes, Inria, CNRS, Grenoble INP, LJK, Grenoble, 38000, France.
M Kadukova, S Grudinin
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