MDDR-like rules

MDDR-like rule is published by Tudor I. Oprea. The rule of five test produced similar results when applied to the ACDF and MDDRF subset, which 80% of ACDF and MDDRF pass the rule of five test. ACD database is non-drug database and MDDR database is drug database. ACDF and MDDRF are databases removed the reactive functional groups such as acyl-halides, sulfonyl-halides, Michael acceptors, etc.. In this study, therefore, he has concluded that the rule of five test cannot be used to discriminate between drugs and non-drugs. Descriptors used to MDDR-like rule are the number of rings, the number of rigid bonds and the number of rotatable bonds.

The probability of finding a ‘druglike’ compound is higher in its ranges (e.g., No.Rings ≥ 3, No. Rigid bonds ≥ 18, No. Rotatable bonds ≥ 6), while the probability of finding a ‘nondrug-like’ compound is higher in the ranges (e.g., No.Rings ≤ 2, No. Rigid bonds ≤ 17, No. Rotatable bonds ≤ 5). There is more information in the table below. In PreADMET, The result from MDDR-like rule is represented as classification of the following table and this rule can be customized by user. (Figure 5.5)

[ Oprea,T.I. J. Comput. Aid. Mol. Des. 2000, 14, 251. ]