caa a22 4500 469053585 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19921001xx s 000 0 eng 10.1007/BF00130401 doi (NATIONALLICENCE)springer-10.1007/BF00130401 Similarity screening of molecular data sets [Elektronische Daten] [A. Good, E. Hodgkin, W. Richards] Summary: Three-dimensional (3D)-database searches are now being widely applied to determine potential new active molecules. Many structural data sets obtained as a result of these searches are still large in size. In this paper we apply molecular similarity calculations as a rapid method to screen two such data sets. In the first investigation, synthetic candidates, produced as a result of a tendamistat β-turn mimic search, were tested for their ability to imitate the β-turn backbone. In the second study, structures extracted through a histamine pharmacophore query search were examined on the basis of their electronic similarity to histamine. Molecular similarity is shown to provide a rapid means of gaining insight into the composition of molecular data sets, with possible implications for future full 3D-database searches. ESCOM Science Publishers B.V., 1992 Similarity nationallicence Electrostatic potential nationallicence Shape nationallicence 3D-database searches nationallicence Good A. Physical Chemistry Laboratory, Oxford University, South Parks Road, OX1 3QZ, Oxford, U.K. aut Hodgkin E. British Biotechnology Ltd, Watlington Road, OX4 5LY, Oxford, U.K. aut Richards W. Physical Chemistry Laboratory, Oxford University, South Parks Road, OX1 3QZ, Oxford, U.K. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 513-520 0920-654X 6:5<513 1992 6 10822 https://doi.org/10.1007/BF00130401 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00130401 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Good A. Physical Chemistry Laboratory, Oxford University, South Parks Road, OX1 3QZ, Oxford, U.K aut NATIONALLICENCE 700 1- Hodgkin E. British Biotechnology Ltd, Watlington Road, OX4 5LY, Oxford, U.K aut NATIONALLICENCE 700 1- Richards W. Physical Chemistry Laboratory, Oxford University, South Parks Road, OX1 3QZ, Oxford, U.K aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 513-520 0920-654X 6:5<513 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer