药效团
药物发现
计算机科学
计算机辅助
生物信息学
药品
计算生物学
生物信息学
药理学
医学
化学
生物
生物化学
基因
程序设计语言
作者
Talambedu Usha,Dhivya Shanmugarajan,Arvind Kumar Goyal,Chinaga Suresh Kumar,Sushil Kumar Middha
标识
DOI:10.2174/1568026618666180101163651
摘要
Computer-Aided Drug Designing (CADD) has gained a wide popularity among biologists and chemists as a part of interdisciplinary drug discovery approach. It plays a vital role in the discovery, design and analysis of drugs in pharmaceutical industry. It is extensively used to reduce cost, time and speed up the early stage development of biologically new active molecules. In the current review we presented a brief review of CADD, merits and demerits, DNA, protein and enzyme as targets, types of CADD: Structure Based Drug Designing (SBDD), Ligand Based Drug Designing (LBDD), Pharmacophore based drug designing (PBDD) and Fragment Based Drug Designing (FBDD), theory behind the types of CADD and their applications. The review also focuses on the in-silico pharmokinetic, pharmacodynamic and toxicity filters or predictions that play a major role in identifying the drug like molecules. Currently in pharmaceutical sciences computational tools and software are exhibiting imperative role in the different stages of drug discovery hence the review throws light on various commercial and freeware available for each step of CADD. Keywords: Drug discovery, Pharmacophore, Receptor-ligand, Molecular dynamics, in-silico, CADD.
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