isidroc / RDkitTutorial
Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive modeling
☆14Updated 10 years ago
Alternatives and similar repositories for RDkitTutorial:
Users that are interested in RDkitTutorial are comparing it to the libraries listed below
- ☆32Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆29Updated 8 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 4 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 3 months ago
- ☆16Updated 2 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆9Updated 5 years ago
- ☆35Updated 3 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆13Updated 9 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆47Updated 2 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆33Updated 3 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated 2 years ago
- Atom Pair Based scoring function☆9Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- ☆19Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 3 months ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17Updated 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
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 4 months 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
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago