Accio / AMIDD
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
☆27Updated this week
Related projects ⓘ
Alternatives and complementary repositories for AMIDD
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ☆32Updated 3 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- ☆36Updated 3 years ago
- Computational Analysis of Novel Drug Opportunities☆35Updated this week
- ☆33Updated 2 years ago
- PCA and normal mode analysis of proteins☆15Updated 6 months ago
- ☆27Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆29Updated 4 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated 3 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- Mol2vec notebooks for use with Binder service☆29Updated 6 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆24Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆52Updated this week
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated 9 months ago
- ☆28Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆31Updated 6 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆28Updated last month
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆15Updated 11 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- The code for the QuickVina homepage.☆30Updated 2 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆26Updated 2 years ago
- Generative RNN for molecule de novo design☆17Updated 2 years ago
- 2018 RDKit UGM☆14Updated 6 years ago