| ReCore example 2: TRH (Thyrotropin Releasing Hormone) |
How does ReCore deal with 3 cutting points ("exit vectors")?
| A typical ReCore query was taken from a TRH CSD crystal (TRHTRT) and torsionally modified to satisfy Olson's [1] idea (cp. below). To obtain more rigid results, a "pharmacophore" priority was introduced: A ring atom has to lie within the sphere depicted in red.
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Based on the query (please note the green arrows), ReCore generates several interesting and nicely aligning cyclic structures; here are the ReCore results (colored) with the query in grey:
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Rank: |
12 |
5 |
6 |
7 |
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CSD: |
HUWHEM |
KIFZAA |
SUMVEB |
TCHXET |
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Note: |
saturated ring |
aromatic ring |
rings are good |
a tri-subst'd 6-ring |
| And, actually, the tri-substituted 6-ring was the basis for a TRH peptide mimetic by Olson [1] (in orange): |
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| [1] | Olson et al., . J. Med. Chem. 1995, 38, 2866-2879. |
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