The Clean Energy Project team has just published some thoughts about the philosophy, practicalities and potential of high-throughput virtual screening. Because computers and software continue to evolve rapidly, other researchers who are interested in high-throughput screening should consider these general guidelines, rather than trying to meet specific technical parameters.
"What is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery "
Published in journal:
Annual Reviews - Materials Research
Edward O. Pyzer-Knapp, Changwon Suh, Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, and Alán Aspuru-Guzik
Edward and others from the Aspuru-Guzik group at Harvard discuss how they attempt to speed up a large search for chemical compounds with specific properties using virtual experiments in computers rather than real experiments in a laboratory. They call this high throughput virtual screening (HTVS) (such as is used in The Clean Energy Project). They conclude that instead of rigid rules, which will change with developing computational methods, they describe an underlying philosophy which should be adhered to for a HTVS project. They also discuss the different stages of HTVS, and how they and others are applying them to different problems.
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.
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