ligand-based-drug-design

Here are 2 public repositories matching this topic...

Adam-maz / Fingerprints-based_tool_for_small_drug_screening

Here I provide small drug screening toolkit based on RandomForrestClassifier

machine-learning ipython-notebook fingerprints binary-classification chembl random-forest-classifier medicinal-chemistry molecular-screening ligand-based-drug-design

Updated Jan 3, 2025
Jupyter Notebook

Adam-maz / ChEMBL_parsing_script

Star

Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.

r rstudio smiles data-parsing chembl computer-aided-drug-design medicinal-chemistry bioactivity structure-based-drug-design ligand-based-drug-design histamine-receptor-3

Updated Dec 1, 2024
R

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