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Structure Activity Relationship Analysis and
The structure of a chemical implicitly determines its physical and chemical properties and reactivities.
Structure-activity relationships (SARs) and quantitative structure–activity relationships (QSARs) are basic
and theoretical models to drug research and development, which can be used to predict the
physicochemical, biological, and other properties of chemicals, and guide compound optimization. The
former one is an (qualitative) association between a chemical substructure and the potential of a
chemical. The latter one is a mathematical model that quantitatively relates a quantitative numerical
measure of chemical structure, which has been commonly used in the absence of available data for
prioritization, classification, and assessment. Classical QSARs methods are commonly used to build linear
SAR models for compound series and prioritize analogs.
SARs has long been used to design chemicals with commercially desirable properties with expected
pharmacologic and therapeutic activities. Moreover, computer-based modeling methods, as well as AI-
driven approaches relating chemical structure to qualitative biological activity and quantitative biological
potency have been widely applied in diverse problem settings. MedAI provides intelligent services of
structure activity relationship analysis and development for our clients in different stage of drug
discovery, especially for screening large numbers of chemicals and decision making during chemical
Identify the “key” compounds.
Propose possible “hole” of the chemical scaffold.
Delineate classes of active chemicals representing distinct biological and chemical mechanism domains.
Determine the structural features and properties responsible for modulating activity.
Modeling approaches that are tailored t