What is your criteria for drug-like library against non-CNS target?
Pankaj Mishra, PhD
Founder & CTO - Future Therapeutics | Building proprietary AI infrastructure to find new cures | Co-founder - Neovarsity
I came across a very interesting project which led me to ask this question. I have been happily following 'Lipinski rule of 5' i.e. MW<500, HBD<5, HBA<10 and logP<5, for years.
While upper limits from Lipinski rule of 5 (e.g. mol. weight <500 or HBD<5) are justified. What should be the lower limit?
I have compiled the overall criteria for drug-like library against non-CNS target, which I surveyed from different literature and thought to use for my work;
Hydrogen bond donor: <5
Hydrogen bond acceptor: <10
Molecular weight: >=140 - <= 500 Da
logP: >=2 - <= 5
Rotatable bonds:<10 (Veber rule)
Topological polar surface area (TPSA): >=120 - <= 140 ?2
I am eagerly waiting to hear your comments, corrections and suggestions (specially from Pharmacokinetics and DMPK professionals).
Assistant Professor Research, Gachon University
9 年We should not be very particular for all the rules except MW in initial screening. Other rules should be adjusted according to the target requirement and we should not generalize them.