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Exact(9)
These molecules were further filtered using ZINC (for detailed description, see online supplementary material for supplementary file S3) and Lilly MedChem regular rules with a 100-demerit cutoff.
We processed about 5401 small molecules using ZINC and Lilly MedChem regular rules (for ZINC parameter, see online supplementary material for supplementary file S3).
A detailed comparative chart listing the features available in various databases is provided in See online supplementary material for Supplementary Table S1.
Binning partition of the SIRT2 active molecules resulted in the 108 similarity groups or cluster with varied number of molecules (see online supplementary material for supplementary file S7).
After omitting these ligands, EpiDBase has ∼81% unique molecules (with 696 molecules common; see online supplementary material for supplementary file S5) in comparison with HEMD (4054 ligands).
EpiDBase consists of 11 422 entries comprising of 5784 unique ligands associated with 220 proteins (see online supplementary material for supplementary file S4).
Similar(51)
See Supplementary Material for details and Supplementary Fig. S2 for the pairwise identity distribution of all pairs of 82 PDZ domain sequences based on this alignment.
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Refer to Web version for supplementary material.
See supplementary material, Supplementary Material online, for commands and prior distributions on other parameters of importance.
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