Cheminformatics workflows using mobile apps

Chem-Bio Informatics Journal

Alex M. Clark³  Antony J. Williams¹  Sean Ekins² 

[1]Royal Society of Chemistry

[2]Collaborations in Chemistry

[3]Molecular Materials Informatics

关键词: Cheminformatics;    Chemistry;    Collaboration;    ChemSpider;    Cloud Computing;    Mobile Apps;    Structure Activity Relationships;    Web Services;    Workflows;   

DOI  :  10.1273/cbij.13.1

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(65)Cited-By(6)We are perhaps at a turning point for making cheminformatics accessible to scientists who are not computational chemists. The proliferation of mobile devices has seen the development of software or ‘apps' that can be used for sophisticated chemistry workflows. These apps can offer capabilities to the practicing chemist that are approaching those of conventional desktop-based software, whereby each app focuses on a relatively small range of tasks. Mobile apps that can pull in and integrate public content from many sources relating to molecules and data are also being developed. Apps for drug discovery are already evolving rapidly and are able to communicate with each other to create composite workflows of increasing complexity, enabling informatics aspects of drug discovery (i. e. accessing data, modeling and visualization) to be done anywhere by potentially anyone. We will describe how these cheminformatics apps can be used productively and some of the future opportunities that we envision.

【 授权许可】

Unknown