Computational chemistry in structure-based drug design.
- Author:
Ran CAO
1
;
Wei LI
;
Han-Zi SUN
;
Yu ZHOU
;
Niu HUANG
Author Information
1. National Institute of Biological Sciences Beijing, Beijing 102206, China.
- Publication Type:Journal Article
- MeSH:
Computational Biology;
Drug Design;
Drug Discovery;
High-Throughput Screening Assays;
Molecular Docking Simulation;
Molecular Dynamics Simulation;
Quantitative Structure-Activity Relationship
- From:
Acta Pharmaceutica Sinica
2013;48(7):1041-1052
- CountryChina
- Language:Chinese
-
Abstract:
Today, the understanding of the sequence and structure of biologically relevant targets is growing rapidly and researchers from many disciplines, physics and computational science in particular, are making significant contributions to modern biology and drug discovery. However, it remains challenging to rationally design small molecular ligands with desired biological characteristics based on the structural information of the drug targets, which demands more accurate calculation of ligand binding free-energy. With the rapid advances in computer power and extensive efforts in algorithm development, physics-based computational chemistry approaches have played more important roles in structure-based drug design. Here we reviewed the newly developed computational chemistry methods in structure-based drug design as well as the elegant applications, including binding-site druggability assessment, large scale virtual screening of chemical database, and lead compound optimization. Importantly, here we address the current bottlenecks and propose practical solutions.
