ChemFlow_py: a flexible toolkit for docking and rescoring.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 11, p. 565, doi. 10.1007/s10822-023-00527-z
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2023 AND VI 37 AND IP 11
Results: 5
1
2
Investigating the role of glycans in Omicron sub-lineages XBB.1.5 and XBB.1.16 binding to host receptor using molecular dynamics and binding free energy calculations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 11, p. 551, doi. 10.1007/s10822-023-00526-0
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- Publication type:
- Article
3
A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood–brain barrier endothelium.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 11, p. 537, doi. 10.1007/s10822-023-00525-1
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- Publication type:
- Article
4
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 11, p. 519, doi. 10.1007/s10822-023-00524-2
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- Publication type:
- Article
5
Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 11, p. 507, doi. 10.1007/s10822-023-00523-3
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- Publication type:
- Article