Bio-relevance's Calculation And Application In Designing The Candidate Compounds Library

This paper mainly discussed the decision and the calculation of the Bio-relevance, and the application of the Bio-relevance in designing the candidate compounds library. Here, we used a new-term,"Bio-relevance", to define the ligand-like molecules, for their potential to bind with proteins and better ADMET properties.This paper contained two parts as follow mainly, and applied the chemoinformatics, computer aided drug design and some relevance software and computer language.The first part: we constructed the Bio-relevance Represent Compound Database. We calculate the Bio-relevance of the TCMD, CMC, ACD-3D and MDDR by the arithmetic of molecular similarity and Bayesian categorization, respectively.The second part: we calculated and compared the values of Bio-relevance of compounds with anyone in the fifteen bioactivities which came from the database of CMC and MDDR.Ultimately, we got a conclusion that Bio-relevance of TCMD, CMC, ACD-3D and MDDR ware falling one by one, and the Bio-relevance can be applies in drug discovery.