cff-version: 1.2.0
abstract: "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)"
authors:
  - family-names: Lenselink
    given-names: Eelke Bart
    orcid: "https://orcid.org/0000-0001-5459-2978"
  - family-names: ten Dijke
    given-names: N. (Niels)
  - family-names: Bongers
    given-names: Brandon
    orcid: "https://orcid.org/0000-0003-1322-2369"
  - family-names: Papadatos
    given-names: G. (George)
    orcid: "https://orcid.org/0000-0002-8314-7061"
  - family-names: van Vlijmen
    given-names: Herman W. T.
    orcid: "https://orcid.org/0000-0002-1915-3141"
  - family-names: Kowalczyk
    given-names: W. (Wotjek)
  - family-names: IJzerman
    given-names: Adriaan P.
    orcid: "https://orcid.org/0000-0002-1182-2259"
  - family-names: van Westen
    given-names: Gerard
    orcid: "https://orcid.org/0000-0003-0717-1817"
title: "Beyond the Hype: Deep Neural Networks Outperform Established Methods Using A ChEMBL Bioactivity Benchmark Set"
keywords:
version: 2
identifiers:
  - type: doi
    value: 10.4121/uuid:b64986dd-3203-445e-9b93-13a5ac7ef999
license: CC0
date-released: 2019-01-22