/tools/PGMG

PGMG

CSUBioGroup/PGMG

GitHub
generationtoolsmall-moleculedrug-discovery
68 stars8 forksPythonAdded February 8, 2026
summary

PGMG is a PyTorch implementation that utilizes a pharmacophore-guided deep learning model to generate bioactive molecules with structural diversity. It allows users to input pharmacophore hypotheses and generates a large number of candidate molecules that meet specified conditions.

description

The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.

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