LigMerge specifications

Information


Unique identifier OMICS_14090
Name LigMerge
Software type Package/Module
Interface Command line interface
Restrictions to use None
Input data Two three-dimensional PDB-formatted compound models.
Input format PDB
Operating system Unix/Linux, Mac OS, Windows
Programming languages Python
Computer skills Advanced
Stability Stable
Source code URL http://rocce-vm0.ucsd.edu/data/sw/hosted/ligmerge//LigMerge1.py
Maintained Yes

Versioning


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Maintainer


  • person_outline Steffen Lindert <>

Publication for LigMerge

LigMerge in publication

PMCID: 5238551
PMID: 28144341
DOI: 10.3762/bjoc.12.267

[…] virtual screening methods, since the screening is usually done with databases of commercially available molecules, it is possible to purchase these molecules without the need to synthesize them. ligmerge is another novel algorithm that can generate novel ligands for drug targets []. it uses known ligands of a target and generates models with similar chemical features by finding the maximum […]


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LigMerge institution(s)
Department of Pharmacology, University of California San Diego, La Jolla, CA, USA; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA; Department of Chemistry and Biochemistry, NSF Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California San Diego, La Jolla, CA, USA; Howard Hughes Medical Institut, University of California San Diego, La Jolla, CA, USA

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