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.Graphical AbstractLigand-based virtual screening interface between PyMOL and LiSiCA.
National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia.
Athira
A
Dilip
National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia.
Samo
S
Lešnik
National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia ; Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška 8, 6000 Koper, Slovenia.
Tanja
T
Štular
Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška 8, 6000 Koper, Slovenia.
Dušanka
D
Janežič
National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia ; Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška 8, 6000 Koper, Slovenia ; Laboratory for Physical Chemistry and Thermodynamics, Faculty of Chemistry and Chemical Technology, University of Maribor, Smetanova ulica 17, 2000 Maribor, Slovenia.
Janez
J
Konc
LiSiCA; Molecular graphics; PyMOL; Similarity search; Virtual screening