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Annual Review of Materials Research

Volume 45, 2015

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

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.

Keyword(s): big data, computational materials design
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/content/journals/10.1146/annurev-matsci-070214-020823
2015-07-01
2024-04-18
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What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
Annual Review of Materials Research 45, 195 (2015); https://doi.org/10.1146/annurev-matsci-070214-020823
/content/journals/10.1146/annurev-matsci-070214-020823
/content/journals/10.1146/annurev-matsci-070214-020823
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