Official Implementation of CompassDock
☆21Feb 13, 2026Updated 2 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:
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆37Jul 16, 2024Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 11 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆23Apr 18, 2026Updated 2 weeks ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- ☆20Aug 5, 2025Updated 8 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 11 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Mar 4, 2026Updated last month
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 9 months ago
- ☆32Aug 28, 2025Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 4 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 7 months ago
- Methods of druglikeness prediction☆16Nov 7, 2022Updated 3 years ago
- ☆10Jul 30, 2024Updated last year
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆43May 22, 2025Updated 11 months ago
- ☆11Mar 28, 2024Updated 2 years ago
- ☆22Apr 20, 2025Updated last year
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆41Jul 17, 2025Updated 9 months ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆30Apr 10, 2026Updated 3 weeks ago
- Code for the paper "Learning to engineer protein flexibility".☆23Mar 24, 2026Updated last month
- 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.
- Structure-based drug design based on Retrieval Augmented Generation☆27Nov 7, 2025Updated 5 months ago
- Machine Learning based toxicity prediction tool for small molecules.☆11Feb 13, 2024Updated 2 years ago
- ☆23Jan 17, 2026Updated 3 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated last month
- ☆14Dec 26, 2024Updated last year
- Deep learning tools for peptide substrate prediction and generation☆43Nov 20, 2025Updated 5 months ago
- ☆18Sep 30, 2025Updated 7 months ago
- Topological transformer for protein-ligand complex interaction prediction.☆46Nov 25, 2025Updated 5 months ago
- Language models for drug discovery using torchrl☆117Apr 12, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 4 months ago
- Explicit crosslinks in AlphaFold 3☆23Mar 17, 2025Updated last year
- ☆13Dec 5, 2024Updated last year
- ☆42Mar 26, 2025Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆58Apr 20, 2026Updated last week
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- R Shiny application "Vaccine Designer" aiming for the construction of vaccine sequences based on multi epitope design workflow.☆11Jun 25, 2024Updated last year