title: Modeling enzyme-ligand binding in drug discovery.
abstract: Enzymes are one of the most important groups of drug targets, and identifying possible ligand-enzyme interactions is of major importance in many drug discovery processes. Novel computational methods have been developed that can apply the information from the increasing number of resolved and available ligand-enzyme complexes to model new unknown interactions and therefore contribute to answer open questions in the field of drug discovery like the identification of unknown protein functions, off-target binding, ligand 3D homology modeling and induced-fit simulations.
authors.affiliation: National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia ; Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška 8, SI-6000 Koper, Slovenia.
authors.forename: Janez
authors.initials: J
authors.lastname: Konc
authors.affiliation: National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
authors.forename: Samo
authors.initials: S
authors.lastname: Lešnik
authors.affiliation: Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška 8, SI-6000 Koper, Slovenia.
authors.forename: Dušanka
authors.initials: D
authors.lastname: Janežič
keywords: Drug repositioning; Induced-fit simulations; Ligand 3D homolgy modeling; Off-target binding; ProBiS-ligands web server; Unknown protein fuctions