Journal
ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 45
Volume 45, Issue -, Pages 195-216Publisher
ANNUAL REVIEWS
DOI: 10.1146/annurev-matsci-070214-020823
Keywords
computational materials design; big data
Categories
Funding
- Samsung Electronics Co., Ltd.
- Department of Energy [DE-SC0008733]
- ARPA-E (Advanced Research Projects Agency-Energy) [DE-AR0000348]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
