caa a22 4500 469053321 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19921201xx s 000 0 eng 10.1007/BF00126218 doi (NATIONALLICENCE)springer-10.1007/BF00126218 A fast and efficient method for 2D and 3D molecular shape description [Elektronische Daten] [Guy Bemis, Irwin Kuntz] Summary: A new formalism for molecular shape description is described. The formalism, based on considering each molecule as a collection of its 3-atom submolecules, is applied to both the graph theory and geometrical coordinate representations of molecules. The timing results for shape description of several databases indicate that this new method is applicable to large databases. Furthermore, results from clustering a small database show good agreement with clustering results obtained by a distance-matching algorithm. ESCOM Science Publishers B.V, 1992 Molecular similarity nationallicence Database clustering nationallicence Molecular comparison nationallicence Bemis Guy Department of Pharmaceutical Chemistry, University of California, 94143-0446, San Francisco, CA, U.S.A. aut Kuntz Irwin Department of Pharmaceutical Chemistry, University of California, 94143-0446, San Francisco, CA, U.S.A. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/6(1992-12-01), 607-628 0920-654X 6:6<607 1992 6 10822 https://doi.org/10.1007/BF00126218 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00126218 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bemis Guy Department of Pharmaceutical Chemistry, University of California, 94143-0446, San Francisco, CA, U.S.A aut NATIONALLICENCE 700 1- Kuntz Irwin Department of Pharmaceutical Chemistry, University of California, 94143-0446, San Francisco, CA, U.S.A aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/6(1992-12-01), 607-628 0920-654X 6:6<607 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer