Active Virtual Screening
MATLAB code to replicate experiments from
Garnett, R., Gärtner, T. Vogt, M. and Bajorath, J. 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
Raw data can be downloaded as a compressed tar file here.
You can precompute nearest neighbors with
calculate_nearest_neighbors. You will need to compile the MEX file
You can replicate the active search experiments using