Enamine screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. Enamine’s commercially available screening…
Summary
This article on applying med chem transformations and multi-parameter optimisation describes the concepts and algorithms underlying StarDrop’s Nova module. We’ve developed a computational approach to generate new compound ideas which are likely to be suitable for a particular user-defined profile. This method takes recorded literature examples of chemical transformations and applies them to a starting molecule, with integrated predictive modelling and probabilistic scoring to pick out the very best resultant compound suggestions.
Citation Details
M. D. Segall, E. J. Champness, C. Leeding, R. Lilien, R. Mettu, B. Stevens, J. Chem. Inf. Model., 2011, 51(11) pp. 2967-2976
DOI: 10.1021/ci2003208
Find out more
Read the final published article on the journal webpage, or take a look at the Nova for more information about all the great features enabled by this research.
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