rinikerlab / GHOSTLinks
☆49Updated 2 years ago
Alternatives and similar repositories for GHOST
Users that are interested in GHOST are comparing it to the libraries listed below
Sorting:
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆24Updated last year
- ☆28Updated last year
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago
- ☆23Updated 3 years ago
- cime public repository☆33Updated 2 years ago
- Machine learning accelerated docking screens☆53Updated 4 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆23Updated 11 months ago
- Facile exploration and assessment of chemical tautomer space.☆13Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- ☆16Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Interactive plots with chemical structures☆15Updated 5 years ago
- ☆37Updated last year
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Practical Cheminformatics Blog Posts☆61Updated this week
- blogpost notebooks☆20Updated 4 years ago
- ☆46Updated 2 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated last year
- ☆11Updated last year
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆21Updated 5 years ago
- ☆27Updated last year
- ☆23Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Benchmark interpretation of QSAR models☆15Updated 2 years ago