PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
☆57Mar 30, 2026Updated 2 weeks 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:
- ☆42Nov 29, 2025Updated 4 months ago
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆240Sep 29, 2025Updated 6 months ago
- ☆84Jan 8, 2024Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A Light-Weight And Interpretable Molecular Docking Model☆26Oct 23, 2024Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- Code used in paper for G-loop mining.☆21Feb 23, 2025Updated last year
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆47Nov 4, 2025Updated 5 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆114Aug 13, 2025Updated 8 months ago
- Code used to mine surfaces.☆29Feb 23, 2025Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 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.
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 9 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆141Jul 16, 2025Updated 8 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 2 months ago
- ☆79Apr 7, 2026Updated last week
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Feb 29, 2024Updated 2 years ago
- A tutorials suite for BioSimSpace.☆36Oct 22, 2025Updated 5 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 3 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- 3D_Molecular_Generation☆109Nov 23, 2024Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated last month
- ☆15Dec 4, 2023Updated 2 years ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆33Apr 6, 2026Updated last week
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 2 years ago
- ☆11Oct 14, 2023Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Binding pocket optimization based on force fields and docking scoring functions☆37Mar 19, 2025Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆39Oct 9, 2024Updated last year
- Plausibility checks for generated molecule poses.☆369Mar 7, 2026Updated last month
- ☆39Jun 24, 2024Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆116Apr 17, 2023Updated 2 years ago