Abstract:
This paper is the first in a possible series dedicated to molecular modelling techniques that describes a computer package: IRS – Investigation of Receptor Space. The aim of this package is to integrate various techniques of molecular modelling used in QSPR (quantitative structure – properties relationship) and its biological activity component QSAR (quantitative structure – activity relationship). The results offered by a large number of free and commercial programs will be used to explain properties and mechanisms, but also to predict properties for new possibly synthesised compounds.
Keywords:
Investigation of Receptor Space, QSAR, QSPR, algorithm
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