Wójcikowski Maciej, Zielenkiewicz Piotr, Siedlecki Pawel
Institute of Biochemistry and Biophysics PAS, Pawinskiego 5a, 02-106 Warsaw, Poland.
Institute of Biochemistry and Biophysics PAS, Pawinskiego 5a, 02-106 Warsaw, Poland ; Department of Systems Biology, Institute of Experimental Plant Biology and Biotechnology, University of Warsaw, Miecznikowa 1, 02-096 Warsaw, Poland.
J Cheminform. 2015 Jun 22;7:26. doi: 10.1186/s13321-015-0078-2. eCollection 2015.
There has been huge progress in the open cheminformatics field in both methods and software development. Unfortunately, there has been little effort to unite those methods and software into one package. We here describe the Open Drug Discovery Toolkit (ODDT), which aims to fulfill the need for comprehensive and open source drug discovery software.
The Open Drug Discovery Toolkit was developed as a free and open source tool for both computer aided drug discovery (CADD) developers and researchers. ODDT reimplements many state-of-the-art methods, such as machine learning scoring functions (RF-Score and NNScore) and wraps other external software to ease the process of developing CADD pipelines. ODDT is an out-of-the-box solution designed to be easily customizable and extensible. Therefore, users are strongly encouraged to extend it and develop new methods. We here present three use cases for ODDT in common tasks in computer-aided drug discovery.
Open Drug Discovery Toolkit is released on a permissive 3-clause BSD license for both academic and industrial use. ODDT's source code, additional examples and documentation are available on GitHub (https://github.com/oddt/oddt).
开放化学信息学领域在方法和软件开发方面都取得了巨大进展。不幸的是，几乎没有努力将这些方法和软件整合到一个软件包中。我们在此描述开放药物发现工具包（ODDT），其旨在满足对全面且开源的药物发现软件的需求。
开放药物发现工具包是作为一种免费且开源的工具为计算机辅助药物发现（CADD）开发者和研究人员开发的。ODDT重新实现了许多最先进的方法，如机器学习评分函数（RF-Score和NNScore），并封装了其他外部软件以简化CADD流程的开发。ODDT是一个开箱即用的解决方案，设计为易于定制和扩展。因此，强烈鼓励用户对其进行扩展并开发新方法。我们在此展示了ODDT在计算机辅助药物发现常见任务中的三个用例。
开放药物发现工具包根据宽松的三条款BSD许可发布，供学术和工业使用。ODDT的源代码、更多示例和文档可在GitHub（https://github.com/oddt/oddt）上获取。
