C. David Andersson, Brian Y. Chen and Anna Linusson Multivariate assessment of virtual screening experiments Journal of Chemometrics 24
Chemometric methods such as DoE, PCA and PLS were applied to simulated virtual screening (VS) experiments to find and compare suitable conditions for performing VS against six proteins selected from the DUD databases. The study revealed that the choice of scoring function has the greatest influence on VS outcome, and that other parameters have varying influence depending on the protein. We also found that substantial bias can be introduced in VS by the lack of variation of molecule properties in the databases used in the screening.
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