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20230621 Bioactivity prediction 18081

Bioactivity Prediction using ML

The objective of this workflow is to predict the biological activity of molecules related to a particular disease using Machine Learning models and the best optimized model can be used further to predict the bioactivity of molecules associated with several other diseases.

Bioactivity Prediction using MLDisease selected: CNS Toxoplasmosis786 compounds had bioactivity against CDPK1Chembl id : CHEMBL1908387Tool used - RDKitModels used - Random forest, Logistic regression, Naive Bayes, XGBooster Build Models Data interpretationand manipulation Data upload RDKit descriptors Interactive viewand fingerprint Result and report Bioactivity Prediction using MLDisease selected: CNS Toxoplasmosis786 compounds had bioactivity against CDPK1Chembl id : CHEMBL1908387Tool used - RDKitModels used - Random forest, Logistic regression, Naive Bayes, XGBooster Build Models Data interpretationand manipulation Data upload RDKit descriptors Interactive viewand fingerprint Result and report

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: daria_knime
Created at: 2018-05-03
On NodePit since: 2023-06-21
Last update: 2026-01-21
Created with KNIME version: v4.7.4

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