Official Implementation of CompassDock
☆21Feb 13, 2026Updated 2 weeks ago
Alternatives and similar repositories for CompassDock
Users that are interested in CompassDock are comparing it to the libraries listed below
Sorting:
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Jul 16, 2024Updated last year
- Synthetic Accessibility via Fragment Assembly Generation☆19Feb 1, 2026Updated last month
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago
- ☆13Oct 9, 2024Updated last year
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 7 months ago
- ☆20Aug 5, 2025Updated 6 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 9 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Dec 24, 2025Updated 2 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Dec 16, 2025Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- ☆23Jan 17, 2026Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 5 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- R Shiny application "Vaccine Designer" aiming for the construction of vaccine sequences based on multi epitope design workflow.☆10Jun 25, 2024Updated last year
- ☆22Apr 20, 2025Updated 10 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆40Jul 17, 2025Updated 7 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆44May 22, 2025Updated 9 months ago
- ☆41Mar 26, 2025Updated 11 months ago
- Code for the paper "Learning to engineer protein flexibility".☆22Jan 21, 2026Updated last month
- ☆28Feb 22, 2026Updated last week
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Public version for DistPepFold☆10Jul 17, 2025Updated 7 months ago
- Deep learning tools for peptide substrate prediction and generation☆38Nov 20, 2025Updated 3 months ago
- Explicit crosslinks in AlphaFold 3☆23Mar 17, 2025Updated 11 months ago
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 11 months ago
- Topological transformer for protein-ligand complex interaction prediction.☆44Nov 25, 2025Updated 3 months ago
- ☆29Oct 29, 2023Updated 2 years ago
- ☆27Updated this week
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆26Dec 5, 2025Updated 2 months ago
- ☆12Jun 14, 2025Updated 8 months ago
- ☆13Dec 5, 2024Updated last year