Sentence examples for computational compound from inspiring English sources

Therefore, to increase the generality of this single-step approach as part of a potential computational compound optimisation strategy, further development of the treatment of short-range solvent interactions is warranted.

Moreover, activity cliffs have also been systematically identified by computational compound data mining, which has sparked further interest in the activity cliff concept.

To answer this question, the computational compound pathway model schematically shown in Figure 3 was applied to monitor the progression of activity cliffs towards the most potent compounds in a data set and compare activity cliff-dependent and -independent pathways.

From the hits identified by the computational work, compounds were purchased and tested for inhibition of the enzyme.

The present paper proposes a large-scale, data-driven computational system for compound semantic processing based on distributional semantics, the CAOSS model (Compounding as Abstract Operation in Semantic Space).

Employing computational approaches the compound was further tested for its affinity against potassium protein structure by molecular docking in addition, bioactivity and ADMET properties were predicted through computer aided programs.

From this computational search, 5 compounds similar to 17 and 10 compounds similar to 76 were selected and tested for inhibition of cell proliferation.

This information facilitated the in silico screening of a library of compounds in that the computational evaluation of chemical compound binding to the target protein could be analyzed in greater detail.

As suggested by computational studies, all compounds bind with H+/K+ ATPase having good binding affinities.

In contrast to these approaches, computational prediction of compounds and their targets (target deconvolution) has involved ligand similarity using Bayesian methods as a domain fishing model [28] and other methods [29].

Arguably, the necessary software and computing power are now within reach of many researchers in the chemical sciences, and experiments of the future may be preceded by a computational characterisation of compounds of interest, which, when coupled with predictive models, could lead to the selection and prioritisation of the most promising synthetic routes and products [4, 5].