Chemical Structures: The International Language of Chemistry

ISBN-13: 9783642739774 / Angielski / Miękka / 2011 / 472 str.

Wendy A. Warr

Opis

This book constitutes the Proceedings of the conference 'Chemical Structures: The International Language of Chemistry' which was held at Leeuwenhorst Congress Centre, Noordwijkerhout in the Netherlands, between May 31 and June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Division of Chemical Information, and the Chemical Information Groups of the Royal Society of Chemistry and the German Chemical Society. The purpose of the conference was to bring together experts and an international professional audience to discuss and to further basic and applied research and development in the processing, storage, retrieval and use of chemical structures, to focus international attention on the importance of chemical information and the vital research being carried out in chemical information science and to foster co-operation among major chemical information organisations in North America and Europe. Subjects covered included integrated in-house databases, substructure searching methodology, spectral databanks, new technologies (microcomputers, CD-ROM, parallel processing and expert systems) and chemical reactions. The keynote address was given by Mike Lynch of the University of Sheffield. In this, the opening chapter of the book, Mike discusses progress made in chemical information science in the last fifteen years and describes his own approach to research. In a plenary session, Myra Williams of Merck, Sharp and Dohme considered future trends from the point of view of the information manager and strategic planner in industry. She emphasises the need for integration, open architecture and a uniform user interface.

Spis treści

Keynote Address R & D in Chemical Information Science: Retrospect and Prospect.- Future Directions in Integrated Information Systems: Is There a Strategic Advantage?.- Current Approaches and New Directions in the Management of In-house Chemical Structure Databases.- Development of an Integrated System for Handling Chemical Structures and Associated Data.- (Inter)facing DARC-ORACLE.- Using OSAC to Keep Structures in Their Place.- Development of the Pfizer Integrated Research Data System SOCRATES.- CAS and MDL Registry Systems at Eastman Kodak Company.- Integration of Chemical Structures with Information in Support of Business Needs.- Poster Session: Moving to an Online Environment for Chemical Information at Merck and Company.- Customisation for Chemical Database Applications.- Problems of Substructure Search and Their Solution.- Substructure Search on Very Large Files Using Tree-Structured Databases.- Substructure Searching in Files of Three-Dimensional Chemical Structures.- Browsing and Clustering of Chemical Structures.- The Sheffield University Generic Chemical Structures Project—A Review of Progress and of Outstanding Problems.- Generic Searching of Patent Information.- Poster Session: A Search System of Generic Names in the List of Existing Chemical Substances of Japan with Generic Structures.- Building a Structure-oriented Numerical Factual Database.- Poster Session: ECDIN, Environmental Chemicals Data and Information Network.- Poster Session: Potential Enhancements to the CAS Chemical Registry System.- Substructure Analysis as Basis for Intelligent Interpretation of Spectra.- Computer-aided Spectroscopic Structure Analysis of Organic Molecules Using Library Search and Artificial Intelligence.- Systematic Drug Structure-activity Evaluation Correlation.- The Impact of Microcomputers on Chemical Information Systems.- Use of Microcomputer Software to Access and Handle Chemical Data.- CD-ROM: A New Electronic Publishing Medium.- Analogy and Intelligence in Model Building (AIMB).- Poster Session: Analogy and Intelligence in Model Building (AIMB).- A Multiprocessor Architecture for Substructure Search.- The Evolution of the CAS Parallel Structure Searching Architecture.- Reaction Indexing: An Overview of Current Approaches.- The Implementation of Atom-Atom Mapping and Related Features in the Reaction Access System (REACCS).- Poster Session: Reaction Indexing in an Integrated Environment.- Poster Session: Computer Assisted Synthesis Design Using Chiron and REACCS.- Prediction of Chemical Reactivity and Design of Organic Synthesis.- Reaction Retrieval and Synthesis Planning.- CAOS/CAMM Services: Synthesis Planning and Molecular Modelling Tools.- Joint Compound/Reaction Storage and Retrieval and Possibilities of a Hyperstructure-based Solution.- Reaction Planning (Computer Aided Reaction Design).- Poster Session: Machine Generation of Multi-step Reactions in a Document from Single-step Input Reactions.- Poster Session: Cheminform — Printed Issue and Database.- Poster Session: Conventions, Practices and Pitfalls in Drawing Chemical Structures.- Grammar in Chemical Indexing Languages.