Data for: hERG Liability Classification Models Using Machine Learning Techniques

Published: 13 May 2019| Version 1 | DOI: 10.17632/32pdx7y72x.1
Contributors:
Rajendra Kristam,
Keerthi Praba S,
Leela Sarath Kumar Konda

Description

This file pertains 1) all SMILES(except the evaluation set-3 which contains the compound data from in-house proprietary projects) with respective pIC50 values that were used in training and evaluating the models 2) list of descriptors that were used to build models

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Categories

Chemoinformatics, Quantitative Structure-Activity Relationship, Toxicity, Cardiotoxicity, Long QT Syndrome, Computational Chemistry, Modelling

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