Chemical database preparation for compound acquisition or virtual screening.
Virtual and high-throughput screening are time-saving techniques that have been successfully applied to identify novel chemotypes in biologically active molecules. Both methods require the ability to aptly handle large numbers of chemicals prior to an experiment or acquisition. We describe a step-by-step preparation procedure for handling large collections of existing or virtual compounds prior to virtual screening or acquisition.
Bologa
Cristian G
CG
Department of Biochemistry and Molecular Biology, University of New Mexico, Albuquerque, USA.
Olah
Marius M
MM
Oprea
Tudor I
TI