20.500.12556/DKUM-66453 Ligand-based virtual screening interface between PyMOL and LiSiCA 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. LiSiCa PyMOL informatics applications LiSiCA PyMOL informatika aplikacije true false true Angleški jezik Slovenski jezik Znanstveno delo 2017-06-27 10:06:54 2017-06-27 10:08:11 2022-07-11 03:07:03 2019-07-11 15:48:03 2016 0 0 str. 1-5 Letn. 8 Sep. 2016 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 1758-2946 543.2/.9 3289620 5982490 10.1186/s13321-016-0157-z 1758-2946 URN:SI:UM:DK:66QL3PZV Journal_of_Cheminformatics_-_Dilip_et_al._-_2016_-_Ligand-based_virtual_screening_interface_between_PyMOL_and_LiSiCA.pdf Journal_of_Cheminformatics_-_Dilip_et_al._-_2016_-_Ligand-based_virtual_screening_interface_between_PyMOL_and_LiSiCA.pdf 1 71E08941721B3A86DCA78B61C486934B 17a620bcb4dac4c7ae902c0aa256ff68556bea0b2fc71d7cd6de55c9ac98ae8c 4db5baa2-7c0e-11eb-bb7a-00155d0001ca https://dk.um.si/Dokument.php?lang=slv&id=113170 http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0157-z 1 https://dk.um.si/Dokument.php?lang=slv&id=113169 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0