denoptim-project / DENOPTIM Star 31 Code Issues Pull requests DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind. genetic-algorithm computational-chemistry virtual-screening combinatorial molecular-design molecular-modeling de-novo-design Updated May 30, 2024 Java
plissonf / ML-guided-discovery-and-design-of-non-hemolytic-peptides Star 13 Code Issues Pull requests Classification models for hemolytic nature and hemolytic activity predictions in peptide/protein sequences machine-learning-algorithms antimicrobial-peptides qsar applicability-domain de-novo-design hemolytic-peptides Updated Dec 7, 2022 Jupyter Notebook
gkxiao / QBMG Star 4 Code Issues Pull requests QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network deep-learning de-novo-design Updated Feb 25, 2019 HTML
arthurcerveira / MTDD-Evaluation-Framework Star 0 Code Issues Pull requests Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs drug-discovery qsar de-novo-design Updated Apr 8, 2024 Python