GNN enabled surrogate modeling for chemical docking
☆15Nov 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
Sorting:
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Dec 16, 2025Updated 2 months ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- A tool that helps finding decoy molecules for a given target, provided a set of active molecules.☆16Feb 24, 2022Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆169Feb 12, 2026Updated 2 weeks 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
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- 3D-CNN based water position prediction method☆11Nov 20, 2023Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- ☆20Jul 3, 2024Updated last year
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- a deep learning tool for the classification of biological sequences☆18Jul 15, 2025Updated 7 months 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
- ☆17Mar 11, 2023Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Open-source tool for synthons-based library design.☆88Jan 8, 2025Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- Synthetic whole-slide imaging tile generation with gene expression profiles infused deep generative models - Cell Reports Methods☆19Sep 19, 2025Updated 5 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
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Dec 14, 2023Updated 2 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated last year
- ☆82Dec 4, 2021Updated 4 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- ☆21Oct 31, 2024Updated last year
- Augmented Memory and Beam Enumeration implementation☆26Jun 9, 2024Updated last year
- ☆135Nov 6, 2022Updated 3 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Apr 30, 2024Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago