Pyzer-Knapp, Edward O.Suh, ChangwonGómez-Bombarelli, RafaelAguilera-Iparraguirre, JorgeAspuru-Guzik, Alan2016-03-162015Pyzer-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-070214-020823.1531-7331http://nrs.harvard.edu/urn-3:HUL.InstRepos:25977966A 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.en-UScomputational materials designBig DataJournal Article2016-03-1610.1146/annurev-matsci-070214-020823