marvin: A Platform for Chemoinformatics Software Development

Molecules

A. Dominik¹ 

关键词: chemoinformatics;    software platform;    chemical similarity assessment;    data management;    drug discovery;   

DOI  :  10.3390/70200206

来源: mdpi

【 摘 要 】

A strategy for a new type of platform for chemoinformatics software development and its first implementation are presented. The basic task of such a platform is to apply sequences of computational methods to high numbers of molecules. The implementation presented is based on four major components: (a) the application manager, responsible for running programs and for data management; (b) executable applications that supply limited pieces of functionality; (c) syntax definitions for data and control files and (d) the runtime library which comprises routines for data handling and user interface. This simple concept is implemented in the software package marvin. Different computational methods are available within marvin, including parts of commercial software packages (e.g. molecular modeling, bioinformatics, statistics, etc.) as well as newly developed and innovative algorithms. The basic layout of marvin is described and a simple example illustrates its application.

【 授权许可】

Unknown   
© 2002 by MDPI (http://www.mdpi.org).