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The scoring function of the top 20 test-set molecules is listed in Table S2.
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These molecules are listed with the targets.
DNA sequences of affibody molecules are listed the additional file (Additional file 1).
Since the MOL2 format used for the 3D coordinates does not allow explicit indication of formal charges, the authors included two text files where atoms bearing formal charges on the various molecules are listed for the dative and hypervalent representations, respectively.
The homologues of known protein protein interactions to the proteins in Mtb are identified and corresponding small molecules are listed.
The available inhaled corticosteroid molecules are listed in Table 1 in order of potency, with flunisolide (FLU) the least and fluticasone furoate (FF) the most potent.
The alternative names, chromosomal locations, predicted amino acid length, and accession numbers of the human FIGLER and non-human FIGLER molecules are listed in Tables 6 and 7.
Expression of the 10 highly expressed genes involved in the biosynthesis of cofactors and small molecules are listed in Table 1.
Specifically, 53 out of 175 molecules in this pathway showed methylation changes of greater than 2-fold (log2) in polyps from Apcmin/+ mice; these molecules are listed in Tables 6 and 7 (30 genes with increased methylation in Table 6; 23 genes with decreased methylation in Table 7).
To extend the experimental data-basis of our analysis, we integrated additional data if multiple measurements for a guest molecule were listed in Rekharsky's review [23].
Differing amino acids exposed to the surface of the molecule are listed in bold in Table 5.
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