Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 191, doi. 10.1007/s10822-019-00263-3
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- Publication type:
- Article
Works by Kadukova, Maria
Results: 7
1
2
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 151, doi. 10.1007/s10822-017-0062-1
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- Publication type:
- Article
3
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 943, doi. 10.1007/s10822-017-0068-8
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- Publication type:
- Article
4
Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 9, p. 791, doi. 10.1007/s10822-016-9976-2
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- Publication type:
- Article
5
Hydroxylation of Antitubercular Drug Candidate, SQ109, by Mycobacterial Cytochrome P450.
- Published in:
- International Journal of Molecular Sciences, 2020, v. 21, n. 20, p. 7683, doi. 10.3390/ijms21207683
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- Publication type:
- Article
6
VoroCNN: deep convolutional neural network built on 3D Voronoi tessellation of protein structures.
- Published in:
- Bioinformatics, 2021, v. 37, n. 16, p. 2332, doi. 10.1093/bioinformatics/btab118
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- Publication type:
- Article
7
KORP-PL: a coarse-grained knowledge-based scoring function for protein–ligand interactions.
- Published in:
- Bioinformatics, 2021, v. 37, n. 7, p. 943, doi. 10.1093/bioinformatics/btaa748
- By:
- Publication type:
- Article