Sentence examples for virtual compound from inspiring English sources
Figure 3 Workflow for the template-based combinatorial enumeration of virtual compound libraries.
(A) KDS, DNP and enumerated virtual compound ring assembly sets with original alpha atom attachments allowed.
Figure 2 Lipid categories amenable to the combinatorial enumeration of virtual compound libraries.
A variety of software packages are available for the combinatorial enumeration of virtual compound libraries.
Figure 2 Histogram analysis of the 250,000 member enumerated virtual compound set.
Virtual screening technology permits rapid sieving through large screening compound collections and virtual compound libraries.
Since drug molecules can also be represented by computer models, it will eventually be possible to throw a huge range of virtual compounds at a virtual heart to see which, if any, have the desired effect.
Of the 250,000 virtual compounds, 410 (0.16%) were found to meet this criterion.
A total of 250,000 virtual compounds was generated and analyzed as described earlier.
Three candidates with the highest dockscore were used for De Novo Evolution and 24 virtual compounds were generated.
If new chemotypes are to be identified, virtual compounds can be assembled from scratch using de novo design [3] that, typically, generates thousands of potentially novel compounds.
