kheyer / Deep-SynthesisLinks
A deep learning framework for predicting chemical synthesis
☆23Updated last year
Alternatives and similar repositories for Deep-Synthesis
Users that are interested in Deep-Synthesis are comparing it to the libraries listed below
Sorting:
- ABC of chemoinformatics☆18Updated 7 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Updated 5 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Updated 10 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Updated 4 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated last week
- a protein descriptor for site prediction☆16Updated 6 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 8 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆13Updated 5 years ago
- MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins☆26Updated 5 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆18Updated last month
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- Computational Analysis of Novel Drug Opportunities☆39Updated 3 months ago
- PCA and normal mode analysis of proteins☆18Updated last year
- ☆16Updated 4 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Updated 5 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- ☆30Updated 3 months ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Updated 2 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 5 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago