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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.
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 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.
The system is semi-automated and highly scalable so that vastly greater compound numbers can easily be tested.
bThe compound numbers are the same as in Figure 1.
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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.
In Fig. 1b, the carboxyl group of compound number 6 has been added, and the chemical name in the Fig. 1b legend has changed from 'methyl dodecenoic acid' to '11-methyl-cis-dodecenoic acid'.
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….
The synthesis pathway is displayed in Figure 5 along with the compound numbering.
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