WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 223, doi. 10.1007/s10822-020-00371-5
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2021 AND VI 35 AND IP 2
Results: 8
1
2
Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 209, doi. 10.1007/s10822-020-00370-6
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- Publication type:
- Article
3
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 261, doi. 10.1007/s10822-020-00364-4
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- Article
4
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 131, doi. 10.1007/s10822-020-00362-6
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- Article
5
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 179, doi. 10.1007/s10822-020-00361-7
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- Publication type:
- Article
6
QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 245, doi. 10.1007/s10822-020-00360-8
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- Article
7
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 195, doi. 10.1007/s10822-020-00356-4
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- Publication type:
- Article
8
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 167, doi. 10.1007/s10822-020-00344-8
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- Publication type:
- Article