caa a22 4500 467938881 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20060401xx s 000 0 eng 10.1007/s10822-006-9052-4 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9052-4 BRUTUS: Optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization [Elektronische Daten] [Toni Rönkkö, Anu Tervo, Jussi Parkkinen, Antti Poso] Finding novel lead molecules is one of the primary goals in early phases of drug discovery projects. However, structurally dissimilar compounds may exhibit similar biological activity, and finding new and structurally diverse lead compounds is difficult for computer algorithms. Molecular energy fields are appropriate for finding structurally novel molecules, but they are demanding to calculate and this limits their usefulness in virtual screening of large chemical databases. In our approach, energy fields are computed only once per superposition and a simple interpolation scheme is devised to allow coarse energy field lattices having fewer grid points to be used without any significant loss of accuracy. The resulting processing speed of about 0.25s per conformation on a 2.4GHz Intel Pentium processor allows the method to be used for virtual screening on commonly available desktop machines. Moreover, the results indicate that grid-based superposition methods could be efficiently used for the virtual screening of compound libraries. Springer Science+Business Media B.V., 2006 BRUTUS nationallicence Molecular superposition nationallicence Virtual screening nationallicence Rönkkö Toni Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut Tervo Anu Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut Parkkinen Jussi Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut Poso Antti Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/4(2006-04-01), 227-236 0920-654X 20:4<227 2006 20 10822 https://doi.org/10.1007/s10822-006-9052-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9052-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rönkkö Toni Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut NATIONALLICENCE 700 1- Tervo Anu Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut NATIONALLICENCE 700 1- Parkkinen Jussi Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut NATIONALLICENCE 700 1- Poso Antti Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211, Kuopio, Finland aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/4(2006-04-01), 227-236 0920-654X 20:4<227 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer