Nature

3D-QSAR and 3D-QSSR studies of thieno[2,3-d]pyrimidin-4-yl hydrazone analogues as CDK4 inhibitors by CoMFA analysis

To investigate the structural basis underlying potency and selectivity of a series of novel analogues of thieno[2,3-d]pyrimidin-4-yl hydrazones as cyclin-dependent kinase 4 (CDK4) inhibitors and to ...
Royal Society of Chemistry

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry

Bioisostere replacement is a powerful and popular tool used to optimize the potency and selectivity of candidate molecules in drug discovery. Selecting the right bioisosteres to invest resources in ...
technologynetworks

3D-QSAR Common Feature Pharmacophore Model for Polyphenols as Potential Anti-Malarial Agents

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) ...