From the results of the molecular modeling design process, it was suggested that these compounds would be able to mimic both the A and C rings of the steroid backbone, and thus possess inhibitory activity against ES.
∥Not reported because no baseline variables retained in model during modeling process.
Structure-activity relationship was discussed on the basis of molecular modeling study using Molecular modeling Environment program (MOE).
Molecular modeling studies by Auto-dock process suggest that the compounds bind to TAR RNA in two different modes.
78– 80 Some modeling process, such as molecular dynamics, may take a large amount of calculation time.
Computational molecular modeling methods aid the risk assessment process by providing a rational approach for some extrapolations in the evaluation of chemical hazard.
However, at present molecular modeling experiments done on modeled enzyme structures should be interpreted with caution.
The molecular models were computed using the Geno3D tools (Combet et al. 2002), following a modeling process under restraints similar to the process used for experimental solving of protein structure by NMR.
In silico molecular modeling methods, such as docking can aid in the drug discovery process by ascertaining the binding affinities of existing and hypothetical compounds towards PfTrxR and the human isoform of this enzyme.
The homology modeling process of m357 was performed using Discovery Studio Modeling 2.1 (Accelrys, Inc., San Diego, CA).
