CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions (KDD'25 research track accepted)
☆17Aug 6, 2025Updated last year
Alternatives and similar repositories for CovDocker
Users that are interested in CovDocker are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 8 months ago
- ☆28Jun 29, 2025Updated last year
- ☆30Aug 4, 2025Updated last year
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 3 years ago
- ☆11Oct 3, 2026Updated last week
- 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.
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 3 months ago
- ☆12Jul 5, 2024Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆17Sep 28, 2026Updated last week
- ☆23Oct 2, 2024Updated 2 years ago
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 2 months ago
- ☆20Mar 3, 2026Updated 7 months ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆17Dec 25, 2025Updated 9 months ago
- ☆22Apr 20, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- ☆10Oct 27, 2024Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 3 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆34Dec 8, 2023Updated 2 years ago
- ☆40Jun 10, 2025Updated last year
- Dock organometallic compounds to proteins/DNA/biomolecules☆23May 26, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆145Jul 16, 2025Updated last year
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 10 months ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆51Nov 4, 2025Updated 11 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆15Jul 5, 2022Updated 4 years ago
- Modelling protein conformational landscape with Alphafold☆62Oct 1, 2026Updated last week
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆32May 6, 2024Updated 2 years ago
- Implementation of AEMDA for inferring potential disease-miRNA associations.☆13Apr 13, 2021Updated 5 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆65Jun 27, 2025Updated last year
- ☆26Mar 11, 2022Updated 4 years ago
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- a multi-property optimization method.☆34Dec 10, 2024Updated last year
- PoseX: A Molecular Docking Benchmark☆85Mar 23, 2026Updated 6 months ago
- Metal and Water prediction☆16Feb 5, 2025Updated last year
- ☆28Oct 31, 2022Updated 3 years ago