Sentence examples for molecular interaction field from inspiring English sources

Finally, molecular interaction field (MIF) descriptors were calculated and compared using a fuzzy Dice coefficient modified for 3D Euclidean space.

It was created based on detailed molecular interaction field analysis which includes Topomer CoMFA, grid independent analysis and Superstar.

Molecular interaction field, density functional, and docking studies of novel potential ferrocene inhibitors of HIV-1 integrase (IN) are reported.

Finally, we build two predictive models via the 3D-QSAR using different molecular alignment and the alignment independent Molecular Interaction Field models.

Molecular interaction field methods like GRID [24] or CoMFA [25] were originally introduced in the field of quantitative structure-activity relationship modelling (QSAR) but are also suitable for VS experiments [26].

We have used various computational methodologies including molecular dynamics, density functional theory, virtual screening, ADMET predictions and molecular interaction field studies to design and analyze four novel potential inhibitors of farnesyltransferase (FTase).

In addition Grid [3] Molecular Interaction Fields (MIFs) can be used to weight and prioritize interacting features.

molecular interaction fields.

Hence, we developed novel binding pocket descriptors based on 3D molecular interaction fields.

GRIND methodology, where descriptors are derived from GRID molecular interaction fields (MIF), were used.

Molecular Interaction Fields (MIFs) based descriptors can be conveniently used to characterize and compare chromatographic scales.