selectivity

Here are 6 public repositories matching this topic...

crisprking / enpp1

Structure-based paralog selectivity counter-screen for the immuno-oncology target ENPP1 against ENPP2 (autotaxin) and ENPP3 — ranked by cross-paralog margin, not raw affinity.

cheminformatics reproducible-research computational-biology open-science drug-discovery virtual-screening molecular-docking autodock-vina immuno-oncology selectivity structure-based-drug-design enpp1

Updated Jul 3, 2026
Python

aazuspan / electivity

Star

Ecological electivity and forage indices

ecology jacobs forage selectivity electivity ivlev

Updated Mar 1, 2021
Python

crisslind / selectivity-pcm

Star

Kinase potency and selectivity modelling with ChEMBL, RDKit, KLIFS pocket descriptors, PCM, scaffold CV, and empirical calibration

machine-learning cheminformatics drug-discovery kinase selectivity klifs

Updated Oct 22, 2026
Python

A quick prediction of selectivities for the electrophilic substitution of homo- & heteroaromatic systems (Kromann et al., 2018ChemSci660 (http://dx.doi.org/10.1039/C7SC04156J, open access) updated to Python3.