Lenselink, Eelke Bart; ten Dijke, N. (Niels); Bongers, Brandon; Papadatos, G. (George); van Vlijmen, Herman W. T. et. al. (2019): Beyond the Hype: Deep Neural Networks Outperform Established Methods Using A ChEMBL Bioactivity Benchmark Set. Version 2. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:b64986dd-3203-445e-9b93-13a5ac7ef999

Dataset

x choose version: version 1 - 2017-07-31

• Medicinal and Biomolecular Chemistry
• Medical Biochemistry and Metabolomics

ChEMBL, Cheminformatics, Chemogenomics, Deep Neural Networks, Proteochemometrics, QSAR, Quantitative structure-activity relationship

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Eelke Bart Lenselink , N. (Niels) ten Dijke, Brandon Bongers , G. (George) Papadatos , Herman W. T. van Vlijmen , W. (Wotjek) Kowalczyk, Adriaan P. IJzerman , Gerard van Westen

This dataset contains the (standardized) data used in the experiments, alongside the scripts used to perform Deep Neural Nets (DNN_Scripts), and the other machine learning methods in both Pipeline Pilot (PP_protocols) and Python/Scikit-Learn (PY_scripts)

• 2019-01-22 first online, published, posted

4TU.Centre for Research Data

media types: application/pdf, application/x-gzip, application/zip, text/plain, text/x-python, text/xml

• https://doi.org/10.1186/s13321-017-0232-0

European Molecular Biology Laboratory;
Leiden Academic Centre for Drug Research;
Leiden Institute of Advanced Computer Science