/tools/Computer_aided_drug_discovery_kit
Computer_aided_drug_discovery_kit
francescopatane96/Computer_aided_drug_discovery_kit
23 stars14 forksJupyter NotebookAdded February 5, 2026
summary
The Computer_aided_drug_discovery_kit is a pipeline designed for virtual screening of pharmaceutical compounds using similarity-based and structure-based techniques. It includes modules for data extraction, descriptor calculation, and machine learning classification to predict the bioactivity of compounds.
description
This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.
topics
chemoinformaticspharmacoinformaticsbiotechnologycancer-researchchemical-descriptorscomputational-drug-discoverydescriptorsdrug-discoverydrug-repurposingfingerprintsmachine-learningpadelrandomforestclassifierpadel-descriptors
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