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Searching the ChEMBL 33 database for molecules matching these parameters reveals that 11 of them (t31a, t59g, t60g, t122h, t123, t130g, t132g, t132i, t142l, t143i, t143l) are not covered once in the 2.4 million molecules found in the database, suggesting that these may correspond to rare chemistries. However, 6/11 are actually covered by our existing training or testing data despite never appearing in ChEMBL, leaving only 5 parameters not covered by either one: t123, t130g, t132g, t142l, and t143i. As denoted by the suffixes g-l, most of these are new parameters from the more extensive version of the torsion multiplicity force field, with the exception of t123, which has been previously flagged for deletion. In light of this, I think t123, t130g, t132g, t142l, and t143i are good candidates for deletion. On the other hand, t31a, t59g, t60g, t122h, t132i, and t143l probably need additional training coverage from another data set. Of these, t31a, t122h, t132i, and t143l have a little training coverage currently, but t59g and t60g are “covered” only by the benchmarking set. These particularly need some type of training data.
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Expanding the search to the NCI database linked above turned up 2 molecules matching t132i and 1 molecule matching t143i.
To do
Chemistry | ||
|---|---|---|
Sulfonic and phosphonic acids | ||
Sulfur functional groups – sulfones, sulfonates, sulfinyl, sulfoxy, sulfoximines, sulfonamides, thioethers, thioazoles, sulfonimidamines, … | ||
Nitrogen functional groups common in drugs |
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