DrugProps calculate qed

Description

Calculate Quantitative Estimate of Drug-likeness (QED) score for a compound using the Bickerton et al. (2012) method. QED integrates 8 molecular descriptors (MW, AlogP, HBA, HBD, PSA, rotatable bonds, aromatic rings, structural alerts) into a single score from 0 (non-drug-like) to 1 (most drug-like). Median QED of approved oral drugs is ~0.49. High QED (≥0.67) = drug-like; Medium (0.34–0.67) = borderline; Low (<0.34) = non-drug-like. Use after DrugProps_lipinski_filter for a more nuanced drug...

Quick Install

Installation

pip install tooluniverse

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