A quantitative structure–activity relationship (QSAR) study on 43 amide repellents was carried out by the heuristic method in order to reveal the correlations between molecular parameters of these ami
This dataset contains 24 molecular fingerprints calculated for a large set of structures taken from MCULE, SAVI, DUDE, LITPCBA, DEKOIS and MUV. Each zip file contains different fingerprints calculated
Representation of synthesis sequences in a network form provides an effective method for the comparison of multiple reaction schemes and an opportunity to emphasize features such as reaction scale tha
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3018 (TID: 12725), and it has 141 rows and
