amine179 / DrugDesignLinks
paper link: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00643-2
☆21Updated 2 years ago
Alternatives and similar repositories for DrugDesign
Users that are interested in DrugDesign are comparing it to the libraries listed below
Sorting:
- ☆12Updated 4 years ago
- ☆12Updated 6 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Updated 5 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- Workshops on Computational Biology organized by our lab☆10Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆13Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Open Source Mycetoma's First Series of Molecules☆10Updated 2 years ago
- ☆12Updated 4 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆12Updated 4 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- ☆16Updated last year
- ☆11Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated 2 years ago
- Hierarchical template correction for chemical reactions☆16Updated last year
- ☆13Updated 6 years ago
- ☆20Updated 4 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆10Updated 3 years ago
- ☆13Updated 4 years ago