Modeling dipeptides as ACE inhibitors and bitter-tasting compounds by means of E-state structure-information representation.

Topological Structure-Information Representation (SIR) serves as the basis for QSAR model development on two data sets of dipeptides. Data sets of both bitter-taste (48 compounds) and angiotensin-converting-enzyme (ACE) inhibition (58 compounds) were analyzed by means of multiple linear-regression methods to produce QSAR models that relate structure to property. For the bitter-taste data set, two variables describe the data well, both being whole-molecule descriptors: (1)chi(v) (molecular connectivity first-order valence index) and SHBa (sum of E-State indices for H-bond acceptors) yield r(2)=0.