☆51Mar 24, 2025Updated 11 months ago
Alternatives and similar repositories for DrugDiff
Users that are interested in DrugDiff are comparing it to the libraries listed below
Sorting:
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- ☆13Dec 5, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- Protein design and sculpting using Rosetta and Deep learning methods (RFDiff and Alphafold2)☆49Feb 20, 2026Updated last week
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 8 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago
- Plugin for folding sequences directly in PyMOL☆115Aug 4, 2025Updated 6 months ago
- BitBIRCH clustering algorithm☆121Oct 21, 2025Updated 4 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Toolkit for synthesis planning☆35Jan 23, 2026Updated last month
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated 9 months ago
- MCP server that enables language models to interact with RDKit through natural language☆31Feb 9, 2026Updated 3 weeks ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆31Feb 12, 2026Updated 2 weeks ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆201Sep 14, 2025Updated 5 months ago
- ☆92Aug 23, 2024Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆27Apr 6, 2022Updated 3 years ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆32Dec 26, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- ☆68Apr 28, 2025Updated 10 months ago
- A Light-Weight And Interpretable Molecular Docking Model☆25Oct 23, 2024Updated last year
- p-IgGen: A Generative Paired Antibody Language Model☆13May 6, 2025Updated 9 months ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆13Jan 30, 2025Updated last year
- UQ4DD: Uncertainty Quantification for Drug Discovery☆17Aug 4, 2025Updated 6 months ago
- ☆13Jun 23, 2025Updated 8 months ago
- ☆11Jul 1, 2024Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆12Updated this week
- ☆13Apr 15, 2024Updated last year