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Introducing the 'active search' method for iterative virtual screening (2015)
Journal Article
Garnett, R., Gärtner, T., Vogt, M., & Bajorath, J. (2015). Introducing the 'active search' method for iterative virtual screening. Journal of Computer-Aided Molecular Design, 29(4), 305-314. doi:10.1007/s10822-015-9832-9

A method is introduced for sequential similarity searching for active compounds. Given a set of known actives and a screening database, a strategy is devised to optimally rank test compounds by observing the outcome of each iteration before selecting... Read More