NERDD：一个提供药物发现虚拟工具访问的网络门户。

NERDD: a web portal providing access to in silico tools for drug discovery.

机构信息

Department of Informatics, Universität Hamburg, Faculty of Mathematics, Informatics and Natural Sciences, Center for Bioinformatics (ZBH), Hamburg 20146, Germany.

Department of Informatics and Chemistry, CZ-OPENSCREEN: National Infrastructure for Chemical Biology, University of Chemistry and Technology Prague, Faculty of Chemical Technology, 166 28 Prague 6, Czech Republic.

出版信息

Bioinformatics. 2020 Feb 15;36(4):1291-1292. doi: 10.1093/bioinformatics/btz695.

DOI:10.1093/bioinformatics/btz695

PMID:32077475

Abstract

SUMMARY

The New E-Resource for Drug Discovery (NERDD) is a quickly expanding web portal focused on the provision of peer-reviewed in silico tools for drug discovery. NERDD currently hosts tools for predicting the sites of metabolism (FAME) and metabolites (GLORY) of small organic molecules, for flagging compounds that are likely to interfere with biological assays (Hit Dexter), and for identifying natural products and natural product derivatives in large compound collections (NP-Scout). Several additional models and components are currently in development.

AVAILABILITY AND IMPLEMENTATION

The NERDD web server is available at https://nerdd.zbh.uni-hamburg.de. Most tools are also available as software packages for local installation.

摘要

新药研发电子资源（NERDD）是一个快速发展的网络门户，专注于提供同行评审的计算工具，以支持药物研发。NERDD 目前提供了用于预测小分子代谢位点（FAME）和代谢物（GLORY）、标记可能干扰生物测定的化合物（Hit Dexter）以及在大型化合物库中识别天然产物和天然产物衍生物的工具（NP-Scout）。目前还有几个额外的模型和组件正在开发中。