Protocols

WATsite specifications

Information


Unique identifier OMICS_09497
Name WATsite
Software type Package/Module
Interface Graphical user interface
Restrictions to use None
Operating system Unix/Linux
Computer skills Medium
Version 3.0
Stability Stable
Requirements
Gromacs, Ambertools, Reduce
Maintained Yes

Download


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Versioning


No version available

Documentation


Maintainer


  • person_outline Markus A. Lill

Publications for WATsite

WATsite citation

call_split

Waterdock 2.0: Water placement prediction for Holo structures with a pymol plugin

2017
PLoS One
PMCID: 5325533
PMID: 28235019
DOI: 10.1371/journal.pone.0172743
call_split See protocol

[…] g positional restraints of 100 kJ/mol nm2 on all non-hydrogen ligand atoms.The hydration shells of ligands were discretised using the Quality Threshold (QT) algorithm [] similar to the methodology of WATSite [] and Placevent []. First, a 3-D grid with a spacing of 0.25 Å and extending up to 4 Å from all heavy atoms was placed over the ligand. Subsequently, the residence of the oxygen atom of water […]

WATsite institution(s)
Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, Purdue University, West Lafayette, IN, USA
WATsite funding source(s)
Supported in part by the Purdue Research Foundation.

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