GNN enabled surrogate modeling for chemical docking
☆16Nov 3, 2022Updated 3 years ago
Alternatives and similar repositories for graph-dock
Users that are interested in graph-dock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- A tool that helps finding decoy molecules for a given target, provided a set of active molecules.☆16Feb 24, 2022Updated 4 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Mar 4, 2026Updated last month
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 9 months ago
- ☆13Oct 9, 2024Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆176Mar 11, 2026Updated last month
- 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.
- ☆20Jul 3, 2024Updated last year
- 3D-CNN based water position prediction method☆11Nov 20, 2023Updated 2 years ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- a deep learning tool for the classification of biological sequences☆18Mar 25, 2026Updated last month
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆15Jan 8, 2026Updated 3 months ago
- Source code and data repository for "Ensembles of knowledge graph embedding models improve predictions for drug discovery"☆20Jan 17, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆42Nov 10, 2020Updated 5 years ago
- ☆84Dec 4, 2021Updated 4 years ago
- A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.☆31Dec 18, 2023Updated 2 years ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆34Dec 26, 2024Updated last year
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆17Dec 14, 2023Updated 2 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- ☆30Aug 24, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆27Apr 14, 2024Updated 2 years ago
- ☆21Oct 31, 2024Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- ☆55Nov 24, 2022Updated 3 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago