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ikmckenz / adme-pred-py

Python implementation of common ADME properties.
GNU Affero General Public License v3.0
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Add Muegge druglikeness filter #4

Closed ikmckenz closed 4 years ago

ikmckenz commented 4 years ago

SwissADME implements Muegge (Bayer) druglikeness filter, we should too. Original Muegge filter is here.

Filter parameters are roughly: Lower Bound Parameter Upper Bound
200 MW 600
-2 LOGP 5
TPSA 150
# rings 7
4 # carbon
1 # heteroatoms
# rot. bonds 15
H-bond acc. 10
H-bond don. 5
ikmckenz commented 4 years ago

In this paper they define a few specific "pharmacophore points" that are essentially proxies of hydrogen bonding ability. SwissADME uses a few simple rules based filters to approximate the pharmacophore point filter in this paper, and we implement the rules based filter here.

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