Bio/cheminformatics in Computer-Aided Drug Design: Concepts, Methods, and Tools

A grand challenge in science is developing strategies for drug discovery, because the development of new drugs can cost upward of a billion dollars and take over a decade before the drug reaches the market. Drug design refers to the inventive process of creating new compounds and medications based on our knowledge of a biological target. Frequently, this biological target is a protein that may be inhibited to provide a therapeutic effect. A detailed understanding of a protein’s structure and function is often required in the design of novel inhibitors. Two interdisciplinary approaches including bioinformatics and cheminformatics parallel help scientist to success in this area. Bioinformatics methods are used extensively in molecular biology, genomics, proteomics, metabolomics, and transcriptomics and in Computer-Aided Drug Design (CADD) research [1]. Cheminformatics is a scientific area that endeavors to study and solve complex chemical problems using computational techniques and methods [2]. Cheminformatics takes advantage of techniques from many disciplines such as molecular modeling, chemical information, and computational chemistry. Many researcher want to use bio/cheminformatics methods in their work but lack the knowledge required to decide which techniques are the most appropriate. I will describe cutting-edge methods, survey the key concepts and introduce tools in CADD

کلیدواژه ها:

Computer ، Aided Drug Design ، Cheminformatics ، Bioinformatics