DOI: 10.1146/annurev-matsci-070214-020823. What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

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

10.1146/annurev-matsci-070214-020823

Crossref journal-article

Annual Reviews

Annual Review of Materials Research (22)

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.

Bibliography

Pyzer-Knapp, E. O., Suh, C., GÃ³mez-Bombarelli, R., Aguilera-Iparraguirre, J., & Aspuru-Guzik, A. (2015). What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery. Annual Review of Materials Research, 45(1), 195â216.

Authors 5

Edward O. Pyzer-Knapp (first)
Changwon Suh (additional)
Rafael Gómez-Bombarelli (additional)
Jorge Aguilera-Iparraguirre (additional)
Alán Aspuru-Guzik (additional)

References 82 Referenced 236

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Dates

Type	When
Created	10 years, 5 months ago (March 6, 2015, 12:48 p.m.)
Deposited	3 years, 10 months ago (Oct. 13, 2021, 4:38 p.m.)
Indexed	18 hours, 39 minutes ago (Aug. 27, 2025, 11:33 a.m.)
Issued	10 years, 1 month ago (July 1, 2015)
Published	10 years, 1 month ago (July 1, 2015)
Published Print	10 years, 1 month ago (July 1, 2015)

Funders 0

None

BibTeX

@article{Pyzer_Knapp_2015, title={What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery}, volume={45}, ISSN={1545-4118}, url={http://dx.doi.org/10.1146/annurev-matsci-070214-020823}, DOI={10.1146/annurev-matsci-070214-020823}, number={1}, journal={Annual Review of Materials Research}, publisher={Annual Reviews}, author={Pyzer-Knapp, Edward O. and Suh, Changwon and Gómez-Bombarelli, Rafael and Aguilera-Iparraguirre, Jorge and Aspuru-Guzik, Alán}, year={2015}, month=jul, pages={195–216} }

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