Official Implementation of CompassDock
☆21Feb 13, 2026Updated 8 months ago
Alternatives and similar repositories for CompassDock
Users that are interested in CompassDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10May 11, 2025Updated last year
- ☆32Aug 28, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Aug 1, 2026Updated 2 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.
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- ARCHIVED legacy compatibility bridge. Active development continues at SergeiNikolenko/Burette.☆21Sep 11, 2026Updated last month
- ☆14May 18, 2025Updated last year
- ☆14Oct 9, 2024Updated 2 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆44Oct 2, 2026Updated 3 weeks ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- ☆16Aug 8, 2025Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆44Oct 9, 2024Updated 2 years ago
- Cyclic peptide binder design using a fragment docking and assembling strategy☆12May 20, 2025Updated last year
- 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.
- ☆10Jul 30, 2024Updated 2 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆33Updated this week
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- ☆10Oct 24, 2024Updated 2 years ago
- ☆12Jul 7, 2026Updated 3 months ago
- AI-native molecular docking framework unified with site binding, conformation sampling and scoring☆21Oct 14, 2026Updated 2 weeks ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆27Feb 9, 2022Updated 4 years ago
- This is the official repository for our paper "UniSim: A Unified Simulator for Time-Coarsened Dynamics of Biomolecules" published in ICML…☆19Apr 14, 2026Updated 6 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.
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- Pharmacon: A Molecular Dynamics Analysis Toolkit☆25Oct 5, 2026Updated 3 weeks ago
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated 2 months ago
- ☆20Mar 3, 2026Updated 7 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆13May 21, 2024Updated 2 years ago
- Python rich client for visual protein Sequence to Structure Analysis☆22Mar 31, 2026Updated 6 months ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- 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.
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆28Jun 2, 2026Updated 4 months ago
- ☆11May 25, 2026Updated 5 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆37May 2, 2026Updated 5 months ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 3 months ago