search

ikmckenz / adme-pred-py

Python implementation of common ADME properties.
GNU Affero General Public License v3.0
31 stars 11 forks source link

Add Egan druglikeness filter #3

Closed ikmckenz closed 4 years ago

ikmckenz commented 4 years ago

SwissADME implements Egan (Pharmacia) druglikeness filter, we should too. Original Egan paper is here.

Filter parameters are roughly:

Paramter Upper Bound
LOGP 5.88
TPSA 131.6
ikmckenz commented 4 years ago

We could implement the full Egan-egg multivariate model, but I don't see it being using much so it might not be worth the effort. I implemented an Egan-like rules based filter here: b944dd06cf62a735863bed9a1ffabdf87f44868b This is the same one SwissADME implements. Should be enough for now.