PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
☆63Mar 30, 2026Updated 3 months ago
Alternatives and similar repositories for PackDock
Users that are interested in PackDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆254Sep 29, 2025Updated 9 months ago
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆42Oct 9, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 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.
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆300Dec 23, 2025Updated 7 months ago
- ☆51Nov 29, 2025Updated 7 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 11 months ago
- Plausibility checks for generated molecule poses.☆389Mar 7, 2026Updated 4 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆406Nov 16, 2023Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆177Jun 25, 2026Updated 3 weeks ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- 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.
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆238Mar 22, 2026Updated 4 months ago
- A Light-Weight And Interpretable Molecular Docking Model☆26Oct 23, 2024Updated last year
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆32May 2, 2026Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Updated this week
- ☆85Jan 8, 2024Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- ☆118Apr 17, 2023Updated 3 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated last year
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆141Sep 3, 2025Updated 10 months ago
- 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.
- ☆81Apr 7, 2026Updated 3 months ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 11 months ago
- ☆85May 18, 2026Updated 2 months ago
- Metal and Water prediction☆14Feb 5, 2025Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆236Jul 6, 2026Updated 2 weeks ago
- Fragment-based Molecular Expansion☆28Jan 11, 2024Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆28Feb 24, 2026Updated 5 months ago
- Paper for release☆11Sep 24, 2021Updated 4 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.
- ☆23Oct 2, 2024Updated last year
- ☆40Jun 24, 2024Updated 2 years ago
- Code used in paper for G-loop mining.☆24Feb 23, 2025Updated last year
- Code used to mine surfaces.☆35Feb 23, 2025Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- ☆138Jul 14, 2026Updated last week
- Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding☆19Jul 7, 2026Updated 2 weeks ago