Galaxy for open-source computational drug discovery solutions

被引:4
|
作者
Singh Gaur, Anamika [1 ,2 ,3 ]
Nagamani, Selvaraman [1 ,3 ]
Priyadarsinee, Lipsa [1 ,3 ]
Mahanta, Hridoy J. [1 ,3 ]
Parthasarathi, Ramakrishnan [2 ,3 ]
Sastry, G. Narahari [1 ,3 ,4 ]
机构
[1] CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat, India
[2] CSIR Indian Inst Toxicol Res, Toxicoinformat & Ind Res, Lucknow, India
[3] Acad Sci & Innovat Res AcSIR, Ghaziabad, India
[4] CSIR North East Inst Sci & Technol, Adv Computat & Data Sci Div, Jorhat 785006, India
关键词
Data-driven; integrated methods; galaxy; drug discovery; open-source; workflow management system; MPDS; PROPERTY DIAGNOSTIC SUITE; HIGH-THROUGHPUT; MOLECULES; PLATFORM;
D O I
10.1080/17460441.2023.2205122
中图分类号
R9 [药学];
学科分类号
1007 ;
摘要
IntroductionDrug discovery in academia and industry poses contrasting challenges. While academia focuses on producing new knowledge, industry is keen on product development and success in clinical trials. Galaxy is a web-based open-source computational workbench which is used to analyze large datasets and is customized to integrate analysis and visualization tools in a single framework. Depending on the methodology, one can generate customized and suitable workflows in the Galaxy platform.Areas coveredHerein, the authors appraise the suitability of the Galaxy platform for developing a disease specific web portal called the Molecular Property Diagnostic Suite (MPDS). The authors include their future perspectives in the expert opinion section.Expert opinionGalaxy is ideally suited for community-based software development as the scripts, tools, and codes developed in the different programming languages can be integrated in an extremely efficient fashion. MPDS puts forth a new approach known as a disease-specific web portal which aims to implement a range of computational methods and algorithms that can be developed and shared freely across the community of computer aided drug design (CADD) scientists.
引用
收藏
页码:579 / 590
页数:12
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