Sentence examples for modeling of compounds from inspiring English sources

Computer-aided drug design (CADD) is a widely used term that represents computational tools and sources for the storage, management, analysis and modeling of compounds [1].

Subsequently, in the years 1975 1990, the molecular modeling of compounds to mimic the substrate shape of the enzyme constituted the major idea.

Molecular modeling of compounds 4, 5, 8 and 12 in complex with HIV-1 RT demonstrate that there is good correlation of results obtained from SAR studies.

Modeling of compounds in early clinical development is challenging because of a lack of understanding of many aspects of the compound's PK/ADME behavior.

We performed molecular modeling of compound 1 with the STAT3 SH2 domain in order to further understand the mode of binding.

Fig. 6 Molecular models of compounds 1 and 2 binding to active site of NA.

Graphical programs [7 10] are widely used for the creation of three-dimensional models of compounds to be used as starting points for computational chemistry and for visualization of the results obtained from these calculations.

In conclusion, we simulated a model of compound 1 in RMs.

A 3-D model of compound 2e was built and pre-optimized by Chem3D (version 12.0.2) software (ChemBioOffice 2010 Suite).

Elemental models of compound processing predict a preference for the non-trained stimulus AC while configural models predict a preference for the trained stimulus BC.

Here, we report the synthesis and evaluation of novel 6-aminopurine derivatives and present molecular docking models of compound 81 with CDK2 and CDK5.