Applications Quantitative Structure-Activity Relationships (QSAR) based Virtual Screening in drug design: A Review.

Applications Quantitative Structure-Activity Relationships (QSAR) based Virtual Screening in drug design: A Review. Mini Rev Med Chem. 2020 Apr 28;: Authors: Achary PGR Abstract Today, the scientific community across the globe generates huge data; for example more than 74 million substances are registered in Chemical Abstract Services. Another estimate tells that there is about 1060 molecules classified as new drug like molecules. This huge space is now refereed as 'dark chemical space' or 'dark chemistry'. Today one can see a surge in the number live databases (protein, cell, tissues, structure, drugs etc.) and every day these are updated with new information. So, the synchronization of the three different sciences 'genomics', proteomics' and 'in-silico simulation' is essential and it will revolutionize the process of drug discovery. Now, the screening of the large number of drug like molecules is a challenge and it should be done in an efficient manner. Virtual screening (VS) is an important computational tool in the drug discovery process, however the drugs are need to be verified experimentally at every stage. Amongst, the various VS methods, quantitative structure-activity relationship (QSAR) analysis is the proven and accepted machine learning technique. QSAR is well-known for its high and fast throughput screening with good hit rate. The QSAR model building involves, (i) chemogenomics data collection from a database or literat...
Source: Mini Reviews in Medicinal Chemistry - Category: Chemistry Authors: Tags: Mini Rev Med Chem Source Type: research