4D-QSPR analysis and virtual screening in materials science

There are a large number of applications in materials science that possess the general features and properties of the drug-receptor interaction that i s at the center of the pharmaceutical sciences. Computer-assisted molecular design methods have been developed to analyse and extract information from a series of drug-candidates that bind to a common receptor These computati onal methods can be used to construct quantitative structure-activity relat ionships, QSARs. QSARs, in turn, can be used to probe drug-receptor mechani sms of action, and to perform virtual screening of virtual drug-candidates, which streamlines the drug discovery process. The question arises if QSAR methods can also be applied to materials science problems to construct quan titative structure-property relationships, QSPRs. One QSAR method, called r eceptor-independent 4D-QSAR analysis seems particularly well suited to deve lop QSPRs in materials science applications.