Overall Drug Score

The drug score combines druglikeness, cLogP, logS, molecular weight and toxicity risks in one handy value than may be used to judge the compound's overall potential to qualify for a drug. This value is calculated by multiplying contributions of the individual properties with the first equation:

drug score formula

ds is the drug score. si are the contributions calculated directly from of cLogP, logS, molweight and druglikeness with the second equation, which describes a spline curve. Parameters a and b are (1, -5), (1, 5), (0.012, -6) and (1, 0) for cLogP, logS, molweight and druglikeness, respectively. ti are the contributions taken from the 4 toxicity risk types. The ti values are 1.0, 0.8 and 0.6 for no risk, medium risk and high risk, respectively.