gmum / mldd23Links
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.
☆24Updated 2 years ago
Alternatives and similar repositories for mldd23
Users that are interested in mldd23 are comparing it to the libraries listed below
Sorting:
- ai_in_chemistry_workshop☆78Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 7 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- ☆99Updated last year
- Thompson Sampling☆78Updated 8 months ago
- ☆63Updated 10 months ago
- Refined and extended version of ChemTS☆120Updated 5 months ago
- A python package for chemical space visualization.☆150Updated last year
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆36Updated 3 months ago
- De Novo Drug Design with RNNs and Transformers☆162Updated last week
- Practical Cheminformatics Blog Posts☆67Updated last week
- ☆66Updated 4 years ago
- rdkit scripts making life easier☆77Updated 3 weeks ago
- ☆76Updated 3 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆158Updated 4 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆115Updated 2 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- ☆63Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Machine learning accelerated docking screens☆68Updated last year
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆70Updated 2 years ago
- Molecular filtering for drug discovery.☆71Updated 8 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- ☆92Updated last year