{
  "fetched_at": "2026-10-24T15:16:01Z",
  "source_url": "https://www.kaggle.com/competitions/affinity4/data",
  "pages": [
    {
      "name": "Description",
      "content": "<p>Structure-based virtual screening is an approach by which a very small percentage of small molecules, usually tens or hundreds are sifted out from a gigantic space of possibly millions or even billions possible chemical structures. These small molecules represent potential drug candidates and have to be further validated in biological assays such as human cells, zebrafish, or mice. Drug validation is a lengthy process that can take many years. Chances of success in subsequent stages of drug development strongly depend on the quality of the properties, in particular, binding affinity of the very first hits found.</p>\r\n<p>In this competition you will be given sets of 3D coordinates of atoms of proteins together with small molecules. Some of which are known to be good binders, and some of which are not. Your task will be to distinguish binders from non-binders (decoys). You will be evaluated on the Dataset of Useful Decoys (DUD-E dataset) - on which other virtual screening algorithms are commonly evaluated.</p>\r\n<p>This challenge follows our previous success in: <a href=\"https://inclass.kaggle.com/c/affinity\">https://inclass.kaggle.com/c/affinity</a></p>",
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      "name": "Evaluation",
      "content": "<p><span id=\"pos_placeholder\" style=\"width: 0px; height: 0px; visibility: hidden; margin: 0px; padding: 0px;\"></span><g class=\"gr_ gr_17 gr-alert gr_gramm gr_disable_anim_appear Style replaceWithoutSep\" id=\"17\" data-gr-id=\"17\"><br /></g></p>\r\n<hr />\r\n<p><g class=\"gr_ gr_17 gr-alert gr_gramm gr_disable_anim_appear Style replaceWithoutSep\" id=\"17\" data-gr-id=\"17\">Submissions</g> are evaluated based on the<a href=\"https://en.wikipedia.org/wiki/AUC\"> Area </a><g class=\"gr_ gr_15 gr-alert gr_gramm gr_disable_anim_appear Grammar only-ins doubleReplace replaceWithoutSep\" id=\"15\" data-gr-id=\"15\"></g><a href=\"https://en.wikipedia.org/wiki/AUC\"> Under the ROC Curve or AUC.</a></p>\r\n<p>You will have 10 protein targets derived from DUD-E, and about 200 actives and about 200 decoys for each of them 7381 drug-protein pairs in total. Roughly half of them are drugs (labeled as 1), roughly half of them are decoys (labeled as 0). The submission format is a predicted probability of being a drug for each ligand protein pair.</p>\r\n<p>The solution file should contain a header, have exactly 7381+1 raws and have the following format:</p>\r\n<pre><span style=\"font-size: 14px; line-height: 1.4em;\">Id,Predicted<br />mmp13_12420,0.863350175754<br />mmp13_10537,0.347884030355<br />mmp13_1631,0.924725102918<br />mmp13_14158,0.545210374833<br />mmp13_2486,0.697469911145<br />mmp13_10787,0.149140509097<br />mmp13_1177,0.756448170992<br />mmp13_7359,0.535103074561<br />mmp13_9409,0.406390890058<br />mmp13_11675,0.828916007847<br />mmp13_8234,0.759545224224<br />mmp13_9035,0.39800187315<br />mmp13_4575,0.532909100313<br />mmp13_321,0.951218860225<br />mmp13_2563,0.775893688785<br />mmp13_12231,0.0742723467359<br />mmp13_5678,0.0376834732755<br />mmp13_7395,0.224647469733<br />mmp13_8283,0.728849268241<br />mmp13_12291,0.0127649540007<br />mmp13_14579,0.298937064257<br />etc.<br /></span></pre>",
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    {
      "name": "rules",
      "content": "<!-- Begin Base Rules -->\r\n<h3>One account per participant</h3>\r\n<p>You cannot sign up to Kaggle from multiple accounts and therefore you cannot submit from multiple accounts.</p>\r\n<h3>No private sharing outside teams</h3>\r\n<p>Privately sharing code or data outside of teams is not permitted. It's okay to share code if made available to all participants on the forums.</p>\r\n<h3>Team Mergers</h3>\r\n<p>Team mergers are not allowed in this competition.</p>\r\n<h3>Team Limits</h3>\r\n<p>There is no maximum team size.</p>\r\n<h3>Submission Limits</h3>\r\n<p>You may submit a maximum of 5 entries per day.</p>\r\n<p>You may select up to 5 final submissions for judging.</p>\r\n<h3>Competition Timeline</h3>\r\n<p>Start Date: <strong>1/21/2017 12:04 AM UTC</strong></p>\r\n<p>Merger Deadline: <strong>None</strong></p>\r\n<p>Entry Deadline: <strong>None</strong></p>\r\n<p>End Date: <strong>3/23/2018 11:59 PM UTC</strong></p>\r\n<!-- End Base Rules -->\r\n<p>You are allowed up to 5 submissions/day.</p>",
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