Sentence examples for based on computational docking from inspiring English sources
The design was based on computational docking studies using the extracted active site of fVIIa.
The binding site for these drugs is well established and they were designed based on computational docking studies.
6 The binding site interaction of these drugs is well established, and they are amongst only a few drugs with binding sites based on computational docking and quantitative structure-activity relationships that are well understood.
We attempt to introduce the latest developments in drug design based on computational techniques, including protein structure modeling, docking, binding site prediction, quantitative structure activity relationship (QSAR), and molecular dynamics simulation.
Moreover, the molecular model for the binding between compound 7 and the active site of CACYP51 was provided based on the computational docking results.
Moreover, a molecular model for the binding between 5a and the active site of CACYP51 was provided based on the computational docking results.
Moreover, the molecular model for the binding between compound 5a, 7a and the active site of CACYP51 was provided based on the computational docking results, and the structure activity relationship was analyzed.
A computational strategy based on molecular docking studies, followed by CoMFA and CoMSIA analyses, has been used to elucidate the atomic details of the RT/TC interactions and to identify the most important features impacting the TC antiretroviral activity.
Different binding models of the substrate enantiomers to the active site of CRL were investigated by applying a computational protocol based on molecular docking, conformational analysis, and energy minimization procedures.
Based on the docking scores, this computational analysis showed that Qn has a higher affinity for the active site of C. d. terrificus sPLA2 than Q.
Computational analysis based on a molecular docking approach underlined the potential structural requirements for simultaneously targeting both proteins' allosteric sites.
