caa a22 4500 46905350X CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00125945 doi (NATIONALLICENCE)springer-10.1007/BF00125945 Automated site-directed drug design: The generation of a basic set of fragments to be used for automated structure assembly [Elektronische Daten] [P.-L. Chau, P. Dean] Summary: If a method is to be developed to assemble putative ligands structures in site-directed drug design, from molecular graphs generated in the site, then basic building blocks are needed. Structure assembly is a combinatoric process that needs to be optimised if it is to be tractable. What has to be determined is whether small molecular fragments can have transferable properties from one molecule to another. In this paper we determine all possible combinations of 3-, 4- and 5-atom aliphatic fragments from a small set of atoms H, C, N, O, F or Cl. The frequency of occurrence of these candidate fragments is searched for in the Cambridge Structural Database. A similar analysis is performed on charged fragments. A more restricted search is carried out for P and S and aromatic structures. A basic set of fragments can be derived that have a significant frequency in known crystal structures. The transferability of fragment properties is discussed in subsequent papers. ESCOM Science Publishers B.V, 1992 Drug design nationallicence Structure assembly nationallicence Molecular fragments nationallicence Chau P.-L Department of Pharmacology, University of Cambridge, Tennis Court Road, CB2 1QJ, Cambridge, U.K. aut Dean P. Department of Pharmacology, University of Cambridge, Tennis Court Road, CB2 1QJ, Cambridge, U.K. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 385-396 0920-654X 6:4<385 1992 6 10822 https://doi.org/10.1007/BF00125945 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00125945 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chau P.-L Department of Pharmacology, University of Cambridge, Tennis Court Road, CB2 1QJ, Cambridge, U.K aut NATIONALLICENCE 700 1- Dean P. Department of Pharmacology, University of Cambridge, Tennis Court Road, CB2 1QJ, Cambridge, U.K aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 385-396 0920-654X 6:4<385 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 46905350X BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer