LipinskiRuleOfFive: rule of five with at most one violation.
VeberRules: rotatable bonds and polar surface area (or H-bond count).
EganEgg: PSA and logP limits of the absorption egg.
OralBioavailabilityRules: all three together. Identical to the Python
arm morie.fn.drugrules.
Usage
LipinskiRuleOfFive(mw, logp, hbd, hba, max_violations = 1)
VeberRules(rotatable_bonds, psa = NULL, hbond_total = NULL)
EganEgg(psa, logp)
OralBioavailabilityRules(mw, logp, hbd, hba, rotatable_bonds, psa)
Arguments
- mw
Molecular weight.
- logp
Octanol-water logP.
- hbd, hba
H-bond donors and acceptors.
- max_violations
Allowed Lipinski violations.
- rotatable_bonds
Number of rotatable bonds.
- psa
Topological polar surface area (square Angstrom).
- hbond_total
Donors plus acceptors (alternative to psa).
References
Lipinski, C. A. et al. (1997). Advanced Drug Delivery Reviews
23, 3-25.
Veber, D. F. et al. (2002). Journal of Medicinal Chemistry 45, 2615-2623.
Egan, W. J., Merz, K. M. and Baldwin, J. J. (2000). Journal of Medicinal
Chemistry 43, 3867-3877.
Examples
LipinskiRuleOfFive(520, 5.6, 2, 7)$passes
#> [1] FALSE
OralBioavailabilityRules(350, 2.5, 2, 5, 6, 80)$n_passed
#> [1] 3
