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Additional file 12. The active molecules from AID 2559 and 2561 were considered as the test set. These were high throughput screened confirmatory bioassay dataset. AID 2559 was consisting of 58 active and 67 inactive molecules whereas, AID 2561 was having 37 actives and 148 inactive molecules. The actives from both were combined to get the test set as ARFF file

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Additional file 2: Table S2. Structures of FDA approved drugs against Leishmania mexicana selected for the study

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Additional file 6: Table S6. The screening results of the test set with PCAD against training set. The panel selection scores are also given at the rightmost column

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Additional file 11. The 14 training sets used for study which is derived from AID 1721, a high throughput screened, confirmatory bioassay dataset on pyruvate kinase protein target of Leishmania mexicana. Training sets are given as ARFF file and have 179 molecular descriptors generated using PowerMV

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Additional file 5: Table S5. Statistical parameter values of models with PCAD and PowD for training sets 8 to 15

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Additional file 3: Table S3. Examples of rejection and demerit rules from Eli Lilly MedChem rules

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Additional file 9: Table S9. PubChem high throughput screen results of 3-(1H-1,3-Benzadiol-2-yl)quinoline and 2-(4-Methoxyphenyl)-7-methylimidazo[1,2-a]pyridine

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Additional file 1: Table S1. List of few molecular descriptors generating software packages