公开(公告)号：US20200342960A1

公开(公告)日：2020-10-29

申请号：US16628976

申请日：2017-07-06

Applicant: PUKYONG NATIONAL UNIVERSITY INDUSTRY-UNIVERSITY COOPERATION FOUNDATION

Inventor： Jay LIU ,  Myung Gi YI ,  Petar ZUVELA

IPC: G16C20/50 ,  G16C20/20 ,  G16B15/30 ,  G16C10/00

Abstract: Disclosed is a target-based drug screening method using inverse quantitative structure-(drug)performance relationships (QSPR) analysis and molecular dynamics simulation. The method includes modeling a molecular structure of a test compound group against a target molecule, obtaining a quantitative structure-(drug)performance relationships (QSPR) of the test compound group, acquiring the optimal pharmacophore of a novel target-based drug through a numerical inversion of the QSPR, and selecting drug candidates having a molecular structure similar to the optimum pharmacophore from the test compound group.