caa a22 4500 469053615 CHVBK 20180323132837.0 cr unu---uuuuu 170328e19921001xx s 000 0 eng 10.1007/BF00130397 doi (NATIONALLICENCE)springer-10.1007/BF00130397 Ligand atom partial charges assignment for complementary electrostatic potentials [Elektronische Daten] [S. Chan, P. Chau, J. Goodman] Summary: The design of molecules to fit into the active site of receptors is a rapidly developing area of pharmacology and medicinal chemistry. A good ligand needs a suitable geometry and also appropriate electrostatic properties. The electrostatic properties of the ligand should complement those of the receptor. We present a method for the assignment of atom-centred point charges for a ligand, based on the electrostatic potential of the receptor. These point charges are chosen to give the best possible complementarity to the receptor electrostatic potential over the van der Waals surface of the ligand. We demonstrate that point charges can be chosen to give good electrostatic complementarity, and suggest that a molecule with similar electrostatic properties should bind well to the receptor. ESCOM Science Publishers B.V., 1992 Drug design nationallicence Molecular electrostatic potential nationallicence Chan S. Department of Molecular and Medical Genetics, University of Toronto, M5S 1A8, Canada aut Chau P. School of Clinical Medicine, University of Cambridge, CB2 2SP, Cambridge, U.K. aut Goodman J. Department of Chemistry, University of Cambridge, CB2 1EW, Cambridge, U.K. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 461-474 0920-654X 6:5<461 1992 6 10822 https://doi.org/10.1007/BF00130397 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00130397 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chan S. Department of Molecular and Medical Genetics, University of Toronto, M5S 1A8, Canada aut NATIONALLICENCE 700 1- Chau P. School of Clinical Medicine, University of Cambridge, CB2 2SP, Cambridge, U.K aut NATIONALLICENCE 700 1- Goodman J. Department of Chemistry, University of Cambridge, CB2 1EW, Cambridge, U.K aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 461-474 0920-654X 6:5<461 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer