METHOD FOR SCREENING SHAPE-BASED VIRTUAL DRUG USING NEGATIVE IMAGE LIGAND-BINDING SITE

摘要

PURPOSE: A method for screening shape-based virtual drug using negative image of ligand-binding site is provided to quickly and accurately screen a drug which binds to a corresponding receptor and to develop drug.;CONSTITUTION: A method for screening shape-based virtual drug using negative image of ligand-binding site comprises: a step of generating negative image of binding pocket, and a step of verifying similarity between generated negative image and library compounds. The step of generating negative image comprises a step of generating and filtering lattice. The step of filtering lattice comprises: a step of removing a lattice which is close to a receptor atom; a step of removing a lattice having minimum distance which is over 4.0Å from the receptor atom; a step of removing a lattice belong to small lattice group; and a step of removing lattice which is over 7.0Å from the center of a box.;COPYRIGHT KIPO 2010