Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"
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Jun 6, 2026 - Python
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ai-drug-discovery
Here are 7 public repositories matching this topic...
Proteus: A Django-based web application for a semi-automated computational pipeline in synthetic protein design, integrating ColabFold, GROMACS, and ML ranking.
python docker machine-learning django bioinformatics synthetic-biology molecular-dynamics computational-biology web-application celery scientific-computing gromacs protein-design protein-engineering colabfold ai-drug-discovery
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Jul 12, 2025 - JavaScript
AI-driven de novo drug discovery: LLM-in-the-loop molecular design + Vina docking + MM-GBSA + MD on EGFR T790M/L858R. Runs on a laptop, no commercial software.
openmm computational-chemistry drug-discovery rdkit schrodinger egfr molecular-docking kinase-inhibitors autodock-vina de-novo-design medicinal-chemistry large-language-models claude-api ai-drug-discovery mm-gbsa
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Jun 9, 2026 - HTML
End-to-end ML pipeline for SELFIES-based molecular generation, Transformer fine-tuning, docking, and drug-likeness evaluation for HIV-1 protease inhibitors.
machine-learning bioinformatics deep-learning molecular-generation computational-drug-discovery generative-ai transformer-model ai-drug-discovery hiv-protease-inhibitor selfies-transformer
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May 15, 2026 - Python
XtalPi — AI/quantum-physics drug discovery platform
robotics quantum-mechanics computational-chemistry molecular-simulation drug-discovery lab-automation materials-science life-sciences biotechnology quantum-physics free-energy-perturbation peptide-therapeutics generative-chemistry ai-drug-discovery pharmaceutical-research solid-state-research intelligent-laboratories
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Jun 27, 2026
Iambic Therapeutics — AI-driven drug discovery (oncology focus)
drug-discovery enchant structure-prediction oncology biotech san-diego her2 therapeutics small-molecules protein-ligand ai-drug-discovery multimodal-transformers kif18a cdk2-cdk4 neuralplexer
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Jun 27, 2026
Personal academic site for Abdallah Abou Hajal - AI for drug discovery, cheminformatics, machine learning. Auto-synced from Google Scholar weekly.
github-pages machine-learning cheminformatics personal-website automl large-language-models academic-portfolio ai-drug-discovery researcher-website scholarly-bright-minds
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Jun 29, 2026 - HTML
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