Topological models for prediction of anti-HIV activity of acylthiocarbamates.

Relationship of anti-HIV activity of acylthiocarbamates with distance based Wiener's index, adjacency based first-order molecular connectivity index and distance-cum-adjacency based augmented eccentric connectivity index was investigated. The values of all the three indices for each of the 61 compounds involved in the dataset were calculated using an in-house computer program. Resulting data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, biological activity was assigned to each of the compounds involved in the dataset using these models which was then compared with the reported anti-HIV activity. Very high accuracy of prediction ranging from 95% to 98% was observed using these topological models.