Pose & Rank specifications

Information


Unique identifier OMICS_16991
Name Pose & Rank
Interface Web user interface
Restrictions to use None
Input data Protein coordinate file, ligand coordinate file.
Input format PDB, MOL2
Computer skills Basic
Stability Stable
Maintained Yes

Maintainer


  • person_outline Andrej Sali

Publication for Pose & Rank

Pose & Rank citation

library_books

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina

2016
J Cheminform
PMCID: 4870740
PMID: 27195023
DOI: 10.1186/s13321-016-0139-1

[…] function based on the given interactions associated with each conformation. The scoring functions in most programs are used to evaluate the contacts between protein and ligand atoms for each binding pose and rank them based on their noncovalent interactions such as hydrogen bonds, nonpolar–nonpolar contacts (van der Waals), repulsion forces and solvation parameters. Another non-covalent interacti […]

Pose & Rank institution(s)
Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, University of California, San Francisco, CA, USA; California Institute for Quantitative Biosciences, University of California, San Francisco, CA, USA; Department of Pharmaceutical Chemistry and California Institute for Quantitative Biosciences, University of California, San Francisco, CA, USA
Pose & Rank funding source(s)
This work was supported by National Institutes of Health grants (GM71790, GM54762, and GM093342, GM59957 and GM71896).

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