de-novo-design

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DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Classification models for hemolytic nature and hemolytic activity predictions in peptide/protein sequences

QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs

drug-discovery qsar de-novo-design

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