Activity landscape analysis for compound datasets

Drug discovery is one of the areas in which SPR/SAR has a large impact, wherein medicinal chemists analyze structure-pharmacokinetic relationships to optimize activity to pharmacological and toxicological systems. Read how Excelra's GOSTAR® was leveraged to analyze compounds datasets to generate SAR/SPR.

Background:

Activity Landscape Analysis (ALA) methods are the emerging approaches to systematically capture structure–property/activity relationships (SPRs/SARs). SPR/SAR studies have broad applications in chemistry and related multidisciplinary areas including drug discovery. Drug discovery is one of the areas in which SPR/SAR has a large impact, wherein medicinal chemists analyze structure-pharmacokinetic relationships to optimize activity to pharmacological and toxicological systems. Such optimization not only involves the improvement of biological activity, but also decreases the toxicity while improving the overall pharmaceutical profile of the lead series.

Our approach

Excelra’s Global Online Structure Activity Relationship Database (GOSTAR®) provides a 360-degree view of million compounds, linking their chemical structure to biological, pharmacological and therapeutic information. GOSTAR® enables medicinal chemists or cheminformaticians to quickly visualize and explore activity landscapes and evaluate SAR data. The compound datasets can be analyzed with an in-built comprehensive “Analyzer tool” within GOSTAR®, to generate SAR/SPR.