Chemoinformatics Approach for the Design and Screening of Focused Virtual Libraries

摘要: It is challenging to handle a large volume of molecular data without appropriate tools. Here, we describe the need and approaches for development focussed virtual libraries design efficient molecules optimize them lead generation. The experimental chemists biologists are more interested in properties chemicals their response biological system both beneficial adverse effects context rather than just structures. In this chapter, focus relate newly designed chemical structures predicted activity, property or toxicity. Property prediction tools save time, money lives animals. They come handy while taking informed decisions especially certain cases involving pharmacodynamic studies drug humans where there inevitable ethical safety concerns. an important component screening which at heart most step chemoinformatics plays major role. other fields structure–activity relation-based principles hold good agrochemicals environmental science, specifically toxicity biodegradability pollutant molecules. will show how software generation from given set with common features, fragments bioactivity spectrum.