Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 54, Issue 1, Pages 1-4Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci400572x
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Funding
- NIH [GM66940, GM096967]
- EPA [RD 83499901]
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM096967, R01GM066940] Funding Source: NIH RePORTER
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We introduce a simple MODelability Index (MODI) that estimates the feasibility of obtaining predictive QSAR models (correct classification rate above 0.7) for a binary data set of bioactive compounds. MODI is defined as an activity class-weighted ratio of the number of nearest-neighbor pairs of compounds with the same activity class versus the total number of pairs. The MODI values were calculated for more than 100 data sets, and the threshold of 0.65 was found to separate the nonmodelable and modelable data sets.
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