FieldChopper, a new tool for automatic model generation and virtual screening based on molecular fields.
Algorithms were developed for ligand-based virtual screening of molecular databases. FieldChopper (FC) is based on the discretization of the electrostatic and van der Waals field into three classes. A model is built from a set of superimposed active molecules. The similarity of the compounds in the database to the model is then calculated using matrices that define scores for comparing field values of different categories. The method was validated using 12 publicly available data sets by comparing the method to the electrostatic similarity comparison program EON. The results suggest that FC is competitive with more complex descriptors and could be used as a molecular sieve in virtual screening experiments when multiple active ligands are known.
Kalliokoski
Tuomo
T
Department of Pharmaceutical Chemistry, University of Kuopio, Kuopio, Finland. tuomo.kalliokoski@uku.fi
Ronkko
Toni
T
Poso
Antti
A
D000465:Algorithms; D019540:Area Under Curve; D003198:Computer Simulation; D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D012372:ROC Curve; D015203:Reproducibility of Results; D012984:Software; D055672:Static Electricity
D008024:Ligands