Accio / AMIDD
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
☆30Updated 3 months ago
Alternatives and similar repositories for AMIDD:
Users that are interested in AMIDD are comparing it to the libraries listed below
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Computational Analysis of Novel Drug Opportunities☆36Updated last month
- ☆28Updated 2 years ago
- Python for chemoinformatics☆51Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ☆32Updated 4 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- ☆38Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆43Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 2 years ago
- ☆45Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Useful functions for working with small molecules☆49Updated 2 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆25Updated 3 years ago
- ☆16Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 3 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
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆63Updated 9 months ago
- comparing drug classification methods☆19Updated 5 years ago
- PCA and normal mode analysis of proteins☆17Updated 10 months ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆26Updated 3 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆17Updated last month
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 10 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated 2 weeks ago