gmum / mldd23
The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
☆22Updated last year
Alternatives and similar repositories for mldd23:
Users that are interested in mldd23 are comparing it to the libraries listed below
- ☆46Updated 2 weeks ago
- ☆56Updated 2 years ago
- ai_in_chemistry_workshop☆76Updated 6 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆30Updated 2 years ago
- Thompson Sampling☆66Updated 3 months ago
- Machine learning accelerated docking screens☆43Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆40Updated this week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 2 weeks ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 2 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- AI-powered Virtual Screening☆82Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆62Updated 3 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated last week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- Ligand bioactivity prediction☆55Updated 8 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆48Updated 5 months ago
- ☆64Updated 4 years ago
- rdkit scripts making life easier☆67Updated 2 months ago
- ☆41Updated 2 months ago
- Molecular filtering for drug discovery.☆54Updated 2 months ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆30Updated this week
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Mordred port in cpp☆44Updated last month
- ☆28Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 9 months ago