bbyun28 / DrugAI_Drug-Likeness

Drug-Likeness

DrugAI_Drug-Likeness

Requirements

Python==3.7
RDKit==2020.09.1

Drug-Likeness

QED

quantitative estimation of drug-likeness

Bickerton, G., Paolini, G., Besnard, J. et al. Quantifying the chemical beauty of drugs. Nature Chem 4, 90–98 (2012). https://doi.org/10.1038/nchem.1243

Rule of 5 : Lipinski

Molecular mass less than 500 Dalton

High lipophilicity (expressed as LogP less than 5)

Less than 5 hydrogen bond donors

Less than 10 hydrogen bond acceptors

Molar refractivity should be between 40-130

Rule of 4

“rule-of-four” (RO4) to evaluate PPI inhibitors

MW must be higher than 400;

ALogP must be higher than 4;

HBA must be higher than 4;

The number of rings (RING) must be higher than 4.

Rule of 3

"Rule of Three (Ro3)" compliant fragments (fragment-likeness) Jhoti, H., Williams, G., Rees, D. et al. The 'rule of three' for fragment-based drug discovery: where are we now?. Nat Rev Drug Discov 12, 644 (2013). https://doi.org/10.1038/nrd3926-c1

Ghose Filter

This filter defines drug-likeness constraints as follows:

calculated log P is between -0.4 and 5.6,

molecular weight is between 160 and 480,

molar refractivity is between 40 and 130,

total number of atoms is between 20 and 70.

Veber Filter

The Veber filter is a rule of thumb filter for orally active drugs described in Veber et. al., J Med Chem. 2002; 45(12): 2615-23.

REOS (Rapid Elimination Of Swill)

Walters, W., Namchuk, M. Designing screens: how to make your hits a hit. Nat Rev Drug Discov 2, 259–266 (2003). https://doi.org/10.1038/nrd1063