Screen3D: a new high-throughput flexible alignment method
Among ligand-based virtual screening methods shape-based, ligand-centric approaches have shown promise in pharmaceutical drug design. Numerous comparisons of similarity methods were conducted using various data sets during the past few years. Here, ChemAxon 3D ligand-based approaches are validated on several targets from ChEMBL database. Evaluation of virtual screening results shows effectiveness of new screening methodology and good actives recovery rates.