Computer-Aided Drug Design: An Innovative Tool for Modeling

• 作者: Madhavi M. Mutha Pranita P. Kore Rajesh J. Oswal Rishikesh V. Antre Sandip S. Kshirsagar
• 来源期刊: 药物化学期刊(英文)
• 学科: 医学
• 关键词: CADD HTS Software for General PURPOSE Molecular MODELING SBDD
• 年，卷（期）: ywhxqkyw_2012,（4）
• 页码范围: 139-148
• 页数: 10页
• 分类号: R73

摘要

Strategies for CADD vary depending on the extent of structural and other information available regarding the target (enzyme/receptor) and the ligands. Computer-aided drug design (CADD) is an exciting and diverse discipline where various aspects of applied and basic research merge and stimulate each other. In the early stage of a drug discovery process, researchers may be faced with little or no structure activity relationship (SAR) information. The process by which a new drug is brought to market stage is referred to by a number of names most commonly as the development chain or “pipeline” and consists of a number of distinct stages. To design a rational drug, we must firstly find out which proteins can be the drug targets in pathogenesis. In present review we reported a brief history of CADD, DNA as target, receptor theory, structure optimization, structure-based drug design, virtual high-throughput screening (vHTS), graph machines.