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The drug, long known by its chemical compound number STI-571 and more recently as Gleevec, is still in clinical trials but is under fast track review by the Food and Drug Administration.
The compound number is determined by the order the compounds are listed in the original files.
A compound number is anaphor where … bioactivity is found in compounds [1 7, 9 11] listed in Additional file 1…' 1….
Compound number (3i) emerged as a potential candidate for further research as it obeyed Lipinski's rule of five for drug likeness, exhibited promising biological activity in-vivo and showed no risk of toxicity in computer aided screening.
Co-expression of this sequence with light chain caN-kLC1 formed the antibody "caN2-HCA1-kLC1", which was assigned the compound number NV-01.
Note that each intermediate and transition state considered in our calculations is labeled Im or TS, respectively, followed by an identifying compound number.
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The following frequencies have been obtained: androstanes – 502, 5α-androstanes – 1664, 5β-androstanes – 226, pregnanes - 189, 5α-pregnanes – 743, 5β-pregnanes – 394 unique PubChem compound numbers.
The main caveat with ranking targets just by compound numbers (as in Table 3) is that, in order to be useful, a tractability metric needs to factor-in the chemical diversity of the compound set.
Figure 3 Cumulative plot of enumerated virtual compound numbers as a function of MW. Figure 4 Plot of MW vs. polar surface area for the enumerated virtual compound set.
For example, targets mapped to large numbers of highly similar analogues might actually be less tractable than those with smaller absolute compound numbers but covering a broader range of chemotypes.
The system is semi-automated and highly scalable so that vastly greater compound numbers can easily be tested.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com