| Title: | Ligand-based virtual screening interface between PyMOL and LiSiCA |
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| Authors: | ID Dilip, Athira (Author)
ID Lešnik, Samo (Author)
ID Štular, Tanja (Author)
ID Janežič, Dušanka (Author)
ID Konc, Janez (Author) |
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| Files: |  Journal_of_Cheminformatics_-_Dilip_et_al._-_2016_-_Ligand-based_virtual_screening_interface_between_PyMOL_and_LiSiCA.pdf (1,26 MB)
MD5: 71E08941721B3A86DCA78B61C486934B
 http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0157-z
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| Language: | English |
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| Work type: | Scientific work |
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| Typology: | 1.01 - Original Scientific Article |
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| Organization: | FKKT - Faculty of Chemistry and Chemical Engineering
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| 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. |
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| Keywords: | LiSiCa, PyMOL, informatics, applications |
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| Publication status: | Published |
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| Publication version: | Version of Record |
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| Year of publishing: | 2016 |
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| Number of pages: | str. 1-5 |
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| Numbering: | Letn. 8 |
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| PID: | 20.500.12556/DKUM-66453  |
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| ISSN: | 1758-2946 |
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| UDC: | 543.2/.9 |
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| ISSN on article: | 1758-2946 |
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| COBISS.SI-ID: | 5982490 |
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| DOI: | 10.1186/s13321-016-0157-z |
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| NUK URN: | URN:SI:UM:DK:66QL3PZV |
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| Publication date in DKUM: | 27.06.2017 |
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| Views: | 1360 |
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| Downloads: | 387 |
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| Metadata: |    |
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| Categories: | Misc.
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