Exploration of topological torsion fingerprints

The screening of chemical libraries is an important step in identification of new leads in the drug discovery process. It is the size of the existing chemical libraries that renders laboratory screening expensive. A solution is to incorporate virtual screening into the process in order to reduce the number of molecules to be screened in the wet lab. In this paper, we explore several approaches to modification of one of the best performing methods for molecular representation in virtual screening campaigns, the topological torsion fingerprints. The modifications include the change of path length, altering atom descriptors and introduction of the so-called field version of the descriptors. With the field-based modification, our improved version of topological torsion fingerprints shows improvements by up to four percent in terms of area under the curve (AUC). The new topological torsion fingerprint thus represents one of the best performing molecular representation today.