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Fig. 3 Effect of number of active compounds (Class size) and intra-target Tanimoto similarity (Class Tc) on F1 Score performance.
Seven highly hazardous compounds (Class Ib) were used in 1998 and only three in 2006.
Similar(58)
Cyano esters are identified as especially promising new compound class.
This limitation has prevented the full exploitation of compound class models.
BM635 is the hit compound of a promising anti-TB compound class.
They are mostly the dominating compound class of the polar fraction.
Chemistry ontology rule 2: A compound class definition may be built from logically connected SMARTS criteria.
For example, the alkane compound class should NOT contain any other atom except carbon and hydrogen.
As for other analytic tools, the choice of methodology relies on the compound class of interest.
This compound class merits further development as anticancer clinical trial candidates.
Each compound class represents many species, and previous compound class models have not satisfactorily addressed the problem that the chemical characteristics of the classes can change as the reactions progress.
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