DrugHIVE: Structure-based drug design with a deep hierarchical generative model
☆115Oct 31, 2024Updated 2 years ago
Alternatives and similar repositories for DrugHIVE
Users that are interested in DrugHIVE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆91Jul 19, 2023Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- ☆40Feb 20, 2026Updated 8 months ago
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 3 weeks ago
- ☆26Oct 24, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆53Sep 27, 2026Updated last month
- ☆47Dec 30, 2025Updated 10 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- Multi-domain Distribution Learning for De Novo Drug Design☆171Jan 26, 2026Updated 9 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆554Updated this week
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- ☆12Oct 9, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 3 weeks ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 2 weeks ago
- De Novo Drug Design with RNNs and Transformers☆194Oct 15, 2026Updated 2 weeks ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 5 months ago
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆22Nov 2, 2023Updated 3 years ago
- ☆14May 15, 2024Updated 2 years ago
- ☆18Jul 30, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆68Jul 2, 2024Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Updated this week
- ☆41Jun 17, 2026Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Predicting water moelcule placements on protein surfaces using flow matching conditioned on learned protein structure embeddings.☆18Sep 17, 2026Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Oct 26, 2026Updated last week
- ☆102Aug 23, 2024Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆17Dec 25, 2025Updated 10 months ago
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- ☆26Jul 14, 2024Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆311Dec 23, 2025Updated 10 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆41Sep 16, 2025Updated last year
- ☆44Mar 26, 2025Updated last year