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Title:Ligand-based virtual screening interface between PyMOL and LiSiCA
Authors:ID Dilip, Athira (Author)
ID Lešnik, Samo (Author)
ID Štular, Tanja (Author)
ID Janežič, Dušanka (Author)
ID Konc, Janez (Author)
Files:.pdf Journal_of_Cheminformatics_-_Dilip_et_al._-_2016_-_Ligand-based_virtual_screening_interface_between_PyMOL_and_LiSiCA.pdf (1,26 MB)
MD5: 71E08941721B3A86DCA78B61C486934B
 
URL http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0157-z
 
Language:English
Work type:Scientific work
Typology:1.01 - Original Scientific Article
Organization:FKKT - Faculty of Chemistry and Chemical Engineering
Abstract:Ligand-based virtual screening of large small-molecule databases is an important step in the early stages of drug development. It is based on the similarity principle and is used to reduce the chemical space of large databases to a manageable size where chosen ligands can be experimentally tested. Ligand-based virtual screening can also be used to identify bioactive molecules with different basic scaffolds compared to already known bioactive molecules, thus having the potential to increase the structural variability of compounds. Here, we present an interface between the popular molecular graphics system PyMOL and the ligand-based virtual screening software LiSiCA available at http://insilab.org/lisica-plugin and demonstrate how this interface can be used in the early stages of drug discovery process.
Keywords:LiSiCa, PyMOL, informatics, applications
Publication status:Published
Publication version:Version of Record
Year of publishing:2016
Number of pages:str. 1-5
Numbering:Letn. 8
PID:20.500.12556/DKUM-66453 New window
ISSN:1758-2946
UDC:543.2/.9
ISSN on article:1758-2946
COBISS.SI-ID:5982490 New window
DOI:10.1186/s13321-016-0157-z New window
NUK URN:URN:SI:UM:DK:66QL3PZV
Publication date in DKUM:27.06.2017
Views:1251
Downloads:361
Metadata:XML DC-XML DC-RDF
Categories:Misc.
:
DILIP, Athira, LEŠNIK, Samo, ŠTULAR, Tanja, JANEŽIČ, Dušanka and KONC, Janez, 2016, Ligand-based virtual screening interface between PyMOL and LiSiCA. Journal of Cheminformatics [online]. 2016. Vol. 8, p. 1–5. [Accessed 23 January 2025]. DOI 10.1186/s13321-016-0157-z. Retrieved from: https://dk.um.si/IzpisGradiva.php?lang=eng&id=66453
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Record is a part of a journal

Title:Journal of Cheminformatics
Publisher:Springer
ISSN:1758-2946
COBISS.SI-ID:3289620 New window

Document is financed by a project

Funder:ARRS - Slovenian Research Agency
Project number:P1-0002
Name:Računalniško modeliranje strukture in dinamike molekul

Licences

License:CC BY 4.0, Creative Commons Attribution 4.0 International
Link:http://creativecommons.org/licenses/by/4.0/
Description:This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.
Licensing start date:27.06.2017

Secondary language

Language:Slovenian
Keywords:LiSiCA, PyMOL, informatika, aplikacije


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