caa a22 4500 46905364X CHVBK 20180323132837.0 cr unu---uuuuu 170328e19921001xx s 000 0 eng 10.1007/BF00130398 doi (NATIONALLICENCE)springer-10.1007/BF00130398 Automatic superposition of drug molecules based on their common receptor site [Elektronische Daten] [Yuichi Kato, Atsushi Inoue, Miho Yamada, Nobuo Tomioka, Akiko Itai] Summary: We have prevously developed a new rational method for superposing molecules in terms of submolecular physical and chemical properties, but not in terms of atom positions or chemical structures as has been done in the conventional methods. The program was originally developed for interactive use on a three-dimensional graphic display, providing goodness-of-fit indices on molecular shape, hydrogen bonds, electrostatic interactions and others. Here, we report a new unbiased searching method for the best superposition of molecules, covering all the superposing modes and conformational freedom, as an additional function of the program. The function is based on a novel least-squares method which superposes the expected positions and orientations of hydrogen bonding partners in the receptor that are deduced from both molecules. The method not only gives reliability and reproducibility to the result of the superposition, but also allows us to save labor and time. It is demonstrated that this method is very efficient for finding the correct superposing mode in such systems where hydrogen bonds play important roles. ESCOM Science Publishers B.V., 1992 Superposing molecules nationallicence Weighted least-squares fitting nationallicence Receptor mapping nationallicence Dihydrofolate reductase nationallicence Kato Yuichi Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut Inoue Atsushi Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut Yamada Miho Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut Tomioka Nobuo Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut Itai Akiko Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 475-486 0920-654X 6:5<475 1992 6 10822 https://doi.org/10.1007/BF00130398 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00130398 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kato Yuichi Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut NATIONALLICENCE 700 1- Inoue Atsushi Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut NATIONALLICENCE 700 1- Yamada Miho Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut NATIONALLICENCE 700 1- Tomioka Nobuo Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut NATIONALLICENCE 700 1- Itai Akiko Faculty of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113, Tokyo, Japan aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 475-486 0920-654X 6:5<475 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer