Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
☆54Jun 19, 2025Updated 8 months ago
Alternatives and similar repositories for flexdock
Users that are interested in flexdock are comparing it to the libraries listed below
Sorting:
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Feb 29, 2024Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆105Jul 30, 2024Updated last year
- ☆12Nov 22, 2024Updated last year
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆126Sep 3, 2025Updated 5 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- Repository for Fast Non-autoregressive Inverse Folding with Discrete Diffusion☆18Feb 8, 2024Updated 2 years ago
- Metal and Water prediction☆13Feb 5, 2025Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Dec 16, 2025Updated 2 months ago
- ☆68Apr 28, 2025Updated 10 months ago
- ☆20Jul 16, 2025Updated 7 months ago
- ☆15Mar 28, 2025Updated 11 months ago
- A benchmark for 3D biomolecular structure prediction models☆69May 11, 2025Updated 9 months ago
- All-atom protein generation using latent diffusion, with compositional function and taxonomic prompts. http://bit.ly/plaid-proteins☆120May 27, 2025Updated 9 months ago
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆85Jun 23, 2024Updated last year
- Plausibility checks for generated molecule poses.☆355Feb 9, 2026Updated 3 weeks ago
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆236Jul 24, 2025Updated 7 months ago
- protein backbone refinement☆15Sep 12, 2024Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆87Oct 6, 2025Updated 4 months ago
- A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.☆31Dec 18, 2023Updated 2 years ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆47Oct 28, 2023Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆18Nov 16, 2025Updated 3 months ago
- ☆17Dec 5, 2025Updated 2 months ago
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆59Feb 3, 2026Updated 3 weeks ago
- Cython implementation of PDB -> DataFrame parsing☆33Dec 23, 2025Updated 2 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆19Sep 25, 2024Updated last year
- ☆20Oct 3, 2024Updated last year
- ☆65Sep 14, 2023Updated 2 years ago
- ☆32Feb 5, 2025Updated last year
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆76Dec 21, 2025Updated 2 months ago
- DiffWire: Inductive Graph Rewiring via the Lovász Bound. In Proceedings of the First Learning on Graphs Conference. 2022. Adrian Arnaiz-R…☆19Jan 31, 2023Updated 3 years ago
- ☆21Jul 25, 2024Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆536Feb 19, 2025Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- dMaSIF implementation for google colab☆36Mar 24, 2023Updated 2 years ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆22Aug 13, 2024Updated last year