In this paper, an attempt has been made to develop a quantitative structure–activity relationship 2DQSAR study on 30 analogues of 4-(anilino) pyrrole- 2-carboxamide, non steroidal non anilide molecules as androgen antagonist, to simulate a mathematical relation and to estimate the contributing descriptors. A statistically validated 2D QSAR model was obtained through k-nearest neighbour (kNN) simulated annealing with statistical data (q2 =0.792; pred r2 = 0.862) method using Vlife molecular design suits (MDS) 4.3. Positive and negative correlation of the various descriptors have been discussed.

Keywords: Androgen Antagonists; Bicalutamide; Flutamide; Non Steroidal; Prostate Cancer; 2D-QSAR.