caa a22 4500 469053496 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00125947 doi (NATIONALLICENCE)springer-10.1007/BF00125947 Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments [Elektronische Daten] [P.-L. Chau, P. Dean] Summary: In this paper a database of atomic residual charges has been constructed for all the molecular fragments defined previously in a combinatorial search of the Cambridge Structural Database. The charges generated for the atoms in each fragment are compared with charges calculated for whole molecules containing those fragments. The fragment atomic charges lie within 1 S.D. of the mean for 68%, and within 2 S.D. for 91%, of the atoms whose charges were computed for whole molecules. The actual charges on any atom are strongly influenced by the adjacent connected atoms. There is a large spread of atomic residual charge within the fragments database. ESCOM Science Publishers B.V, 1992 Drug design nationallicence Molecular fragments nationallicence Atomic charges 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), 407-426 0920-654X 6:4<407 1992 6 10822 https://doi.org/10.1007/BF00125947 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00125947 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), 407-426 0920-654X 6:4<407 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer