/tools/PCMol

PCMol

CDDLeiden/PCMol

GitHub
modelgenerationcheminformaticsdrug-discoveryprotein
73 stars8 forksJupyter NotebookAdded February 4, 2026
summary

PCMol is a multi-target de novo molecular generator that utilizes AlphaFold's protein embeddings to create relevant molecules for various protein targets. It is designed to aid in drug discovery by generating SMILES representations of potential drug candidates.

description

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

topics

alphafolddrug-discoveryproteochemometricsde-novo-drug-designcheminformaticsprotein-language-modelschemical-language-models

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