Quantitative Aggregation–Activity Relationship (QAAR): Supermolecular View, Dimer as the Simplest Aggregation State and Monomolecule

Abstract

AbstractAggregation state of bioactive compounds plays a key role in its bio‐interactive procedure. In this paper, based on the structural information of dimers, the simplest model of aggregation state, classical QSAR, was used for the investigation of the relationship between aggregation state and bioactivity. Aided by the template of crystal structure of Teflubenzuron, two dimer descriptors of ΔE and ΔRg which could describe parts of the aggregation state characters were used to establish the models. QSAR research implicates that the bioactivity may strongly depend on the molecular aggregation state.