ZBH
ZBHZentrum für Bioinformatik
WarPP - New Method for Water Placement on the Cover Page of JCIM
28. August 2018
We present a new method for placing water molecules in crystal structures of proteins. The method is fast enough to be applied in high-throughput applications like structure-based virtual screening. Using EDIA, we determined nearly 20,000 water molecules in crystal structures with high experimental evidence and achieve a correct placement in about 80% of the cases. Since alle water molecules are published in the supplementary material, the paper defines a new benchmark for water placement.
View the cover page: https://pubs.acs.org/toc/jcisd8/58/8
View the article: https://pubs.acs.org/doi/10.1021/acs.jcim.8b00271
