A practical Java tool for small-molecule compound appraisal

Table 1 Comparison of PAINs identification by different software/methodologies using a library of 50,000 compounds from the ChemBridge catalogue

Software	cApp v1.2	Sybyl	Matching entries
Rules	pains.smt [20]	sln [17]
No of PAINs	5,790	6,001	5,788
Hits identified only in one approach	2	213

Software	cApp v1.2	Pipeline Pilot	Matching entries
Rules	pains.smt [20]	pains.smt [20]
No of PAINs	5,790	5,994	5,782
Hits identified only in one approach	8	212

ISSN: 1758-2946