The complete algorithm for developinf this server is summarized here.
1. The dataset of 771 oral drugs were taken from ChEMBL drug store database.
2. The total 8 molecular descriptors were computed for this dataset. Out of the 8 descriptors, 7 were computed using Filter-it (www.silicos.com) software and 8th (structural alert) was computed using open babel software.
3. Afterwards, these ADS function equation derived using Table Curve2D software by Bikerton et. al. (Nature Chemistry 2012) were used to calculate the desirability of function.
4. Next, we used the weighted desirability function reported by the Bikerton et. al. (Nature Chemisrty 2012).
5. Next, based ob these equation, the software will compute the QED unweighted as well as weighted values.
6. Fianlly, these equation were used for testing on benchmarking dataset also.