Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
☆34Jul 16, 2024Updated last year
Alternatives and similar repositories for DiffDock-Pocket
Users that are interested in DiffDock-Pocket are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official Implementation of CompassDock☆21Feb 13, 2026Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 5 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 10 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆112Aug 13, 2025Updated 7 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 5 months ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆83Dec 6, 2025Updated 4 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- ☆21Jul 14, 2024Updated last year
- ☆18Feb 2, 2026Updated 2 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆22Mar 16, 2026Updated 3 weeks ago
- ☆13May 21, 2024Updated last year
- Discriminator for Model Docking☆11Dec 20, 2024Updated 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.
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28Feb 25, 2026Updated last month
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Mar 31, 2026Updated last week
- ☆36Jun 30, 2024Updated last year
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 7 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆17Feb 23, 2024Updated 2 years ago
- ☆23Jan 17, 2026Updated 2 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆290Dec 15, 2025Updated 3 months ago
- The official code repository of "OmniESI: A unified framework for enzyme-substrate interaction prediction with progressive conditional de…☆29Aug 26, 2025Updated 7 months ago
- ☆20Aug 5, 2025Updated 8 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 10 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 9 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆233Dec 29, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆293Dec 23, 2025Updated 3 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆28Oct 15, 2024Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆219Mar 24, 2026Updated 2 weeks ago
- ☆25Jan 6, 2026Updated 3 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated 2 months ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year