Theory of docking scores and its application to a customizable scoring function.
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.
Takahashi
O
O
Research & Development Division, PharmaDesign Inc., Tokyo, Japan. o-takahashi@mth.biglobe.ne.jp
Masuda
Y
Y
Muroya
A
A
Furuya
T
T
D008024:Ligands; D015233:Models, Statistical; D011485:Protein Binding; D011506:Proteins / Q000378:metabolism*
D008024:Ligands; D011506:Proteins