Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
☆57Jun 19, 2025Updated last year
Alternatives and similar repositories for flexdock
Users that are interested in flexdock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
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 …☆106Jul 30, 2024Updated last year
- ☆12Nov 22, 2024Updated last year
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆138Sep 3, 2025Updated 9 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 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.
- ☆68Apr 28, 2025Updated last year
- ☆15Mar 28, 2025Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆18Dec 5, 2025Updated 6 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆62Dec 16, 2025Updated 6 months ago
- A lightweight, fast pocket finder in Python.☆92May 4, 2026Updated last month
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 7 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆90Oct 6, 2025Updated 8 months ago
- Repository for Fast Non-autoregressive Inverse Folding with Discrete Diffusion☆19Feb 8, 2024Updated 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 tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated last year
- Metal and Water prediction☆14Feb 5, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆80Mar 23, 2026Updated 3 months ago
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆267Jul 24, 2025Updated 11 months ago
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 8 months ago
- All-atom protein generation using latent diffusion, with compositional function and taxonomic prompts. http://bit.ly/plaid-proteins☆127May 27, 2025Updated last year
- Code for "Calibrating Generative Models" by Henry Smith, Nathaniel Diamant, and Brian Trippe☆44Jun 18, 2026Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31Jun 17, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆88Dec 21, 2025Updated 6 months ago
- composite-objective protein design☆339Updated this week
- A benchmark for 3D biomolecular structure prediction models☆69May 11, 2025Updated last year
- ☆23Jul 25, 2024Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆232Jun 24, 2026Updated last week
- PandaDock: Physics based Molecular Docking with GNN Scoring☆98Feb 25, 2026Updated 4 months ago
- Cython implementation of PDB -> DataFrame parsing☆34May 23, 2026Updated last month
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆546Feb 19, 2025Updated last year
- protein backbone refinement☆15Sep 12, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A minimal implementation of Drifting Models for 2D toy data. Unlike diffusion/flow models that iterate at inference, drifting models evo…☆72Feb 13, 2026Updated 4 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆236Dec 29, 2023Updated 2 years ago
- ☆21Jul 16, 2025Updated 11 months ago
- dMaSIF implementation for google colab☆36Mar 24, 2023Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated 2 weeks ago
- Unleash MMseqs2’s power for your protein and nucleotide sequence analysis. Fast, simple, seamless!☆47Updated this week
- Fast protein backbone generation with SE(3) flow matching.☆326Jul 19, 2024Updated last year