LigPrep specifications

Information


Unique identifier OMICS_18799
Name LigPrep
Software type Package/Module
Interface Graphical user interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Computer skills Medium
Stability Stable
Maintained Yes

Versioning


Add your version

Documentation


Maintainer


  • person_outline QikProp Team <>

Additional information


A registration is needed to access to tool. Tuto: https://www.schrodinger.com/training/ligprep-workshop-tutorial

LigPrep citations

 (4)
2017
PMCID: 5500575

[…] dose-response affinity or activity values (k i, pk i, ec50, pec50, ic50 and pic50), and the highest assay confidence scores: 8 or 9. the screening database, emolecules plus65, was prepared with ligprep66 to desalt, add hydrogen atoms and generate tautomers, stereoisomers (max 32) and 3d conformations (max 10 ring conformations). epik and the opls 2005 force field were applied to generate […]

2017
PMCID: 5487762

[…] 58]. during this process, hydrogen atoms were added, and optimal protonation states and asn/gln/his flips were determined. to assess their correct protonation states, ligands were prepared using the ligprep module of schrödinger suite [58, 59] which produces low-energy 3d structures that can be further used for docking studies. the opls_2005 force field was used for the minimization […]

2015
PMCID: 4673582

[…] for the three bird and fish species were each subjected to multiple minimization procedures using default settings in the macromodel suite of schrodinger 9.0 [53]. the protein preparation wizard and ligprep were used for protein and ligand preparation., the crystal structure of 3eqm suggests that the binding pocket is too small in size, because our attempts to dock clotrimazole, prochloraz […]

2014
PMCID: 4211266

[…] similarity is calculated in different steps:, 1) drug database preparation: bioactive conformations with specific chiral centers were downloaded from drugbank.29 the drug database was prepared with ligprep module from the schrödinger 2011 package.42 we generated possible protonation states at neutral ph and a maximum of three enantiomers for unspecified chiral centers for some drugs. […]

LigPrep reviews

star_border star_border star_border star_border star_border
star star star star star

Be the first to review LigPrep