KDD CUP 2001_数据挖掘_科研数据集.pdf

KDD CUP 2001 英文关键词： KDD CUP 2001,biological databases,genomics,drug design, 中文关键词： KDD 杯 2001 年，生物数据库、 基因组学、 药物设计、 数据格式： TEXT 数据介绍： Because of the rapid growth of interest in mining biological databases, KDD Cup 2001 was focused on data from genomics and drug design. Sufficient (yet concise) information was provided so that detailed domain knowledge was not a requirement for entry. A total of 136 groups participated to produce a total of 200 submitted predictions over the 3 tasks: 114 for Thrombin, 41 for Function, and 45 for Localization. Training data Dataset 1: Prediction of Molecular Bioactivity for Drug Design -- Binding to Thrombin Dataset 2: Prediction of Gene/Protein Function and Localization Test data Test Data for Dataset 1: Binding to Thrombin Test Data for Dataset 2 (both tasks): Function and Localization Description of Dataset 1: Prediction of Molecular Bioactivity for Drug Design -- Binding to Thrombin Drugs are typically small organic molecules that achieve their desired activity by binding to a target site on a receptor. The first step in the discovery of a new drug is usually to identify and isolate the receptor to which it should bind, followed by testing many small molecules for their ability to bind to the target site. This leaves researchers with the task of determining what separates the active (binding) compounds from the inactive (non-binding) ones. Such a determination can then be used in the design of new compounds that not only bind, but also have all the other properties required for a drug (solubility, oral absorption, lack of side effects, appropriate duration of action, toxicity, etc.). The present training data set consists of 1909 compounds tested for their ability to bind to a target site on thrombin, a key receptor in blood clotting. The chemical structures of these compounds are not necessary for our analysis and are not included. Of these compounds, 42 are active (bind well