Publication: What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
Date
2015
Published Version
Journal Title
Journal ISSN
Volume Title
Publisher
Annual Reviews
The Harvard community has made this article openly available. Please share how this access benefits you.
Citation
Pyzer-Knapp, Edward O., Changwon Suh, Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, and Alán Aspuru-Guzik. 2015. “What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery.” Annual Review of Materials Research 45 (1) (July): 195–216. doi:10.1146/annurev-matsci-070214-020823.
Research Data
Abstract
A philosophy for defining what constitutes a virtual high-throughput screen is discussed, and the choices that influence decisions at each stage of the computational funnel are investigated, including an in-depth discussion of the generation of molecular libraries. Additionally, we provide advice on the storing, analysis, and visualization of data on the basis of extensive experience in our research group.
Description
Other Available Sources
Keywords
computational materials design, Big Data
Terms of Use
This article is made available under the terms and conditions applicable to Open Access Policy Articles (OAP), as set forth at Terms of Service