Fragmental Methods in the Design of New Compounds. Applications of The Advanced Algorithm Builder

Abstract

Fragmental methods (FMs) have great potential in many practical areas related to the design of new lead compounds. Advanced Algorithm BuilderTM (AAB) is a new software system which employs FMs in (i) building QSPR, QSAR and SAR models, (ii) converting them to custom (in-house) algorithms and screening filters, and (iii) predicting physical properties and biological activities for new compounds. This review demonstrates how FMs and AAB can be used to substantiate our intuition, interpret observations, validate hypotheses and obtain new algorithms for predicting physical properties and biological activities. Applications for practical and theoretical chemists in the design of new lead compounds are discussed.