New Method of Calculating ~(SR)CM Chirality Measure

摘要

Bioinformatics plays an important role in natural sciences. One of its branches - Computer-Aided Drug Design (CADD) - gives practical insights for designing and discovering of novel - better and safer - drugs. The CADD encompasses many different techniques like docking, virtual screening and quantitative structure-activity relationships (QSAR). The latter deals with building equations relating drug activities and their structures represented by variables called molecular descriptors. An important and promising type of such descriptors are Sinister-Rectus Chirality Measures (SRCM). However, the only so far available software for ~(SR)CM calculation is very slow, and this impedes wider application of ~(SR)CM by QSAR community. Therefore, an attempt to develop a novel algorithm for calculation of ~(SR)CM (using Genetic Algorithm) and to implement it in an efficient and modern computer program was made. The result of these efforts is Chirmes. Performed tests have shown that Chirmes gives correct results of ~(SR)CM calculations and performs way faster than the so far available software does. The paper describes first chemical and computational background behind the tackled problem. Then details of the implementation are presented, along with the test results and future prospects.