llm agent for drug discovery
☆39Feb 24, 2026Updated 4 months ago
Alternatives and similar repositories for AgentD
Users that are interested in AgentD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- ☆19Oct 26, 2024Updated last year
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆27Jun 23, 2026Updated last week
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆26Aug 18, 2025Updated 10 months ago
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆21Mar 31, 2024Updated 2 years ago
- MULTI-evolve: a machine learning-guided end-to-end framework for engineering hyperactive multi-mutant proteins☆83Feb 27, 2026Updated 4 months ago
- a universal molecular interaction modeling platform based on AlphaFold3, supporting structure prediction and analysis for various recepto…☆49Nov 20, 2025Updated 7 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated last year
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆60Oct 7, 2025Updated 8 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 8 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆41Jun 6, 2025Updated last year
- Code used in paper for G-loop mining.☆24Feb 23, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆24Jul 14, 2024Updated last year
- Deep learning tools for peptide substrate prediction and generation☆44Nov 20, 2025Updated 7 months ago
- ☆24Jul 5, 2023Updated 2 years ago
- ☆28May 26, 2026Updated last month
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆122Updated this week
- Code used to mine surfaces.☆34Feb 23, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Origin-1: a generative AI platform for de novo antibody design against novel epitopes☆79May 2, 2026Updated last month
- The advanced implementation for BioChatter, using Next.js☆18Jan 17, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Code for running BinderFlow☆66Jun 22, 2026Updated last week
- ☆23Oct 2, 2024Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- ☆38Jun 30, 2024Updated 2 years ago
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆103Jan 11, 2026Updated 5 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆21Dec 11, 2024Updated last year
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 4 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 3 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆13Apr 8, 2025Updated last year
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- ☆39Aug 28, 2023Updated 2 years ago
- Foundation model-driven lab☆33Mar 25, 2026Updated 3 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 10 months ago
- Useful bash scripts collection on Mac OSX.(实用的命令行脚本)☆14Nov 27, 2021Updated 4 years ago
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago