| Abstract
| - A molecular electronegativity distance vector based on 13 atomic types, called MEDV-13, is a descriptorfor predicting the biological activities of molecules based on the quantitative structure−activity relations(QSAR). The MEDV-13 uses a modified electrotopological state (E-state) index to substitute for the relativeeletronegativity (q) of non-hydrogen atoms in the molecule of interest in the MEDV and a topologicaldistance for the relative distance (d) in the MEDV. For an organic molecule containing several chemicalelements such as C, H, O, N, S, F, Cl, Br, I, and P, the MEDV-13 includes at best 91 descriptors. Then itis essential to employ a principal component regression (PCR) technique to derive a QSAR model relatingthe biological activities to the MEDV-13. The MEDV-13 is used to study the QSAR of the corticosteroid-binding globulin (CBG) binding affinity of the steroids and the activity inhibiting angiotensin-convertingenzyme (ACE) of dipeptides, and resulting models have a comparable quality to the current three-dimensional(3D) methods such as CoMFA though the MEDV-13 is a descriptor based on two-dimensional topologicalinformation.
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