Lenselink, Eelke Bart; ten Dijke, N. (Niels); Bongers, Brandon; Papadatos, G. (George); van Vlijmen, Herman W. T. et. al. (2017): Beyond the Hype: Deep Neural Networks Outperform Established Methods Using A ChEMBL Bioactivity Benchmark Set [version 1]. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:547e8014-d662-4852-9840-c1ef065d03ef

Dataset

x choose version: version 2 - 2019-01-22 (latest)

• Cognitive Sciences

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

4TU General Terms of Use

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 JP 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

• 2017-07-31 published, posted

Leiden University

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