Paper Citing NAMD - Abstract
Sun, Hui-Yong; Ji, Feng-Qin; Fu, Liang-Yu; Wang, Zhong-Yi; Zhang, Hong-Yu
Structural and Energetic Analyses of SNPs in Drug Targets and Implications for Drug Therapy
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53:3343-3351, DEC 2013
Mutations in drug targets can alter the therapeutic effects of drugs. Therefore, evaluating the effects of single-nucleotide polymorphisms (SNPs) on drug-target binding is of significant interest. This study focuses on the analysis of the structural and energy properties of SNPs in successful drug targets by using the data derived from Hap Map and the Therapeutic Target Database. The results show the following: (i) Drug targets undergo strong purifying selection, and the majority (92.4%) of the SNPs are located far from the drug-binding sites (>12 angstrom). (ii) For SNPs near the drug-binding pocket (<= 12 angstrom), nearly half of the drugs are weakly affected by the SNPs, and only a few drugs are significantly affected by the target mutations. These results have direct implications for population-based drug therapy and for chemical treatment of genetic diseases as well.
