Anticoagulants are attractive drugs for the treatment of various disorders and in combination of some cardiovascular drugs. In the present work, 3D quantitative structure-activity relationship studies were conducted on a series of anticoagulants. Significant correlation coefficients (r2 =0.8811, q2 =0.8187; r2 =0.9197 and q2 =0.7975) were obtained, indicating the potential of the models for untested compounds. The models were then used to predict the potency of an external test set and the predicted values obtained from the 3D models were in good agreement with the experimental results. The final QSAR models along with the information obtained from 3D steric and electrostatic contour maps will be useful for the design of anticoagulants having improved potency.
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