The authors used three-dimensional docking to identify in-silico some putative drug-target interactions.
Three-dimensional molecular docking studies were conducted for each active compound identified in our screening assays, so that we could evaluate and better understand their respective binding modes in the VDR active site.
We developed three-dimensional molecular docking models of peptide and non-peptide ligands to the human V1 vascular, V2 renal and V3 pituitary AVP receptors.
To model potential D3 binding to ERα, we used three-dimensional molecular docking.
At the preclinical level, 5-HT6 receptor medicinal chemistry is benefiting from knowledge that has been acquired since the discovery of the receptor using tools such as pharmacophore modeling, three-dimensional molecular docking or structure similarity algorithms.
The molecules, including the parent compounds were screened for three-dimensional (3D) molecular docking on the crystal structure of topoisomerase IIα (1 bgw for topoisomerase IIα, PDB).
Then, three-dimensional modeling and docking simulations analyzed the possible binding mode of ACGs to S. pneumoniae HMGR and suggested a kind of novel structural and binding mode for designing promising inhibitor candidates of the targeted enzyme S. pneumoniae II HMGR.
Eng GM, Lee WB, Parsa H, Chin C, Schneider J, Linkov G, and Vunjak-Novakovic G. Engineering complex three-dimensional cell microenvironments using docking hydrogel shapes.
The method selects compounds from 12 out of the 15 active scaffolds from the CDK-2 library and outperforms a two-dimensional similarity search and docking calculations.
PKUDDS has been developed mainly for computer-aided drug design using the methods of two-dimensional quantitative structure activity relationships, three-dimensional quantitative structure activity relationships, molecular docking, and database screening.
The authors developed a theoretical study of two-dimensional, three-dimensional quantitative structure activity relationships and a docking analysis of a series of 4(1H -quinolones acting as cytochrome bc1H -quinolones
