Screening of Drug Databases
Martin Ståhl, Matthias Rarey, Gerhard Klebe · Methods and principles in medicinal chemistry · 2001
This chapter contains sections titled: Introduction Methods for virtual screening Ligand similarity-based virtual screening Structure-based virtual screening Practical virtual screening First test scenario: application of fast similarity searching algorithms Library generation Computational details Discussion of screening results Second test scenario: docking as a tool for virtual screening tool Library generation Docking procedure Discussion of docking results Conclusions and outlook