title: Theory of docking scores and its application to a customizable scoring function.
abstract: In general, the docking scoring tends to have a size dependence related to the ranking of compounds. In this paper, we describe a novel method of parameter optimization for docking scores which reduce the size dependence and can efficiently discriminate active compounds from chemical databases. This method is based on a simplified theoretical model of docking scores which enables us to utilize large amounts of data of known active and inactive compounds for a particular target without requiring large computational resources or a complicated procedure. This method is useful for making scoring functions for the identification of novel scaffolds using the knowledge of active compounds for a particular target or a customized scoring function for an interesting family of drug targets.
authors.affiliation: Research & Development Division, PharmaDesign Inc., Tokyo, Japan. o-takahashi@mth.biglobe.ne.jp
authors.forename: O
authors.initials: O
authors.lastname: Takahashi
authors.forename: Y
authors.initials: Y
authors.lastname: Masuda
authors.forename: A
authors.initials: A
authors.lastname: Muroya
authors.forename: T
authors.initials: T
authors.lastname: Furuya
mesh_terms: D008024:Ligands; D015233:Models, Statistical; D011485:Protein Binding; D011506:Proteins / Q000378:metabolism*
chemical_list: D008024:Ligands; D011506:Proteins