In conclusion, we have herein reported statistically reliable 3D-QSAR and 3D-QSSR models derived from thieno [2,3-d]pyrimidin-4-yl hydrazone analogues by using CoMFA analysis.

3D QSAR studies have been carried out on a series of polyphenols for their antimalarial activity using CATALYST program. Hypothesis with three features namely hydrophobic (1), hydrogen bond donor (1) ...

This workflow combines two rigorous computational approaches: 3D-quantitative structure activity relationships (3D-QSAR) with shape and electrostatic descriptors2, and free energy perturbation (FEP) ...

Molecular similarity based on 3D shape comparison has become the industry standard over the past decade because it is one of the most accurate predictors of shared bioactivity. The technology ...