What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

Autor:	Changwon Suh, Rafael Gómez-Bombarelli, Alán Aspuru-Guzik, Jorge Aguilera-Iparraguirre, Edward O. Pyzer-Knapp
Rok vydání:	2015
Předmět:	Virtual screening business.industry Computer science Perspective (graphical) Big data General Materials Science Nanotechnology business Data science Throughput (business) Visualization
Zdroj:	Annual Review of Materials Research. 45:195-216
ISSN:	1545-4118 1531-7331
DOI:	10.1146/annurev-matsci-070214-020823
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4a8d12efb9a34f5c2511d0c57b41239e https://doi.org/10.1146/annurev-matsci-070214-020823 Zobrazit plný text záznamu