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 8 public repositories matching this topic...
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
A bilingual work-in-progress book on AI-driven phenotypic drug discovery, from high-throughput screening and Cell Painting to machine learning and drug development.
machine-learning bioinformatics deep-learning cheminformatics hts computational-biology drug-discovery drug-repurposing pdd multimodal-learning high-throughput-screening high-content-screening cell-painting virtual-cell phenotypic-drug-discovery ai-drug-discovery cellular-phenotyping bilingual-book
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Jul 20, 2026
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
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
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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Aug 31, 2026 - HTML
Iambic Therapeutics — independent third-party profile of a public API surface, by API Evangelist. Iambic Therapeutics is a San Diego, California AI-driven drug discovery company founded in 2019 by Thomas Miller (CEO) and Fred Manby (CTO) that designs small-molecule therapeutics for oncology and other indications.
drug-discovery enchant structure-prediction oncology biotech san-diego her2 apis-json therapeutics small-molecules protein-ligand ai-drug-discovery multimodal-transformers kif18a cdk2-cdk4 neuralplexer
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Sep 4, 2026
XtalPi — independent third-party profile of a public API surface, by API Evangelist. XtalPi is an AI-and-quantum-physics drug discovery and materials research platform company with headquarters in Cambridge, Massachusetts and major operations in Beijing, Shanghai, and Shenzhen, publicly listed on the Hong Kong Stock Exchange under stock code 2228.H
robotics quantum-mechanics computational-chemistry molecular-simulation drug-discovery lab-automation materials-science life-sciences biotechnology quantum-physics free-energy-perturbation apis-json peptide-therapeutics generative-chemistry ai-drug-discovery pharmaceutical-research solid-state-research intelligent-laboratories
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Sep 4, 2026
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