Chemical Structures 2: The International Language of Chemistry Proceedings of the Second International Conference, Leeuwenhorst Congress Cent

ISBN-13: 9783642780295 / Angielski / Miękka / 2011 / 496 str.

Wendy A. Warr

Opis

This book constitutes the Proceedings of the second conference in the series 'Chemical Structures: The International Language of Chemistry' which was held at Leeuwenhorst Congress Centre, Noordwijkerhout, in the Netherlands, between June 3 and June 7, 1990. The conference was jointly sponsored by the Chemical Structure Association; the American Chemical Society Division of Chemical Information; the Royal Netherlands Chemical Society; and the Chemical Infor mation 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 throughout the world. Subjects covered included structure-property correlations, spectral database systems, chemical nomenclature, generic structures, stereochemistry, substructure search systems, connection table formats, ring perception, information integration, three-dimensional substructure searching, similarity searching, and systems for handling chemical reaction information. All the papers were peer-reviewed or given by invited speakers. Many internationally recognised teams in the field of chemical structure handling are represented in the chapters of this book."

Spis treści

Keynote Address Chemistry in Three Dimensions.- A Hierarchy of the Structure of Matter from the Viewpoint of Information Retrieval and Structure-Property Correlations.- A Personal Computer Program System for NMR Database Construction.- ‘B-Base’ — A Structure-Oriented, Numerical, Factual Database for 11B-NMR Spectroscopy and Related Information about Other Nuclei.- Integrating Chemical Nomenclature Interfaces to Structure-based Information Systems.- AUTONOM — A Chemist’s Dream: System for (Micro)computer Generation of IUPAC-compatible Names from Structural Input.- Macromolecules: Structure Representation and Nomenclature.- Searching a Full Generics Database.- Automatic Translation of GENSAL Representations of Markush Structures into GREMAS Fragment Codes at IDC.- Chiral Structure Database for Saccharides.- Addition of Atom/Bond Stereochemistry to the CAS Registry File.- Relative Configurations in Stereochemical Substructure Search.- The Du Pont Global Technical Information System.- Chemical Structure Registration for Beilstein Online.- Structure and Substructure Searching on Dialog.- The DARC In-House Packages as a Library of Stand-alone Functions for Building Applications in Handling Chemical Information.- The Standard Molecular Data (SMD) Format.- GEMINI: A Generalised Connection Table Language and Interpreter.- Rings — The Importance of Being Perceived.- Computer Representation and Searching of Chemical Substances.- Information Integration: Distributed Chemical Information Management Systems.- Integrating Chemical Structures into an Extended Relational Database System.- Multiplatform Chemical Structure Management.- Representation and Searching of 3-D Protein Structures.- Use of Angular Information in Three-dimensional Substructure Searching Systems.- Conformational Freedom in 3-D Databases.- Using 3-D Similarity Searching to Develop Synthetic Targets.- Identifying Unique Core Molecules from the Output of a 3-D Database Search.- Chemical Structure Handling Using the Distributed Array Processor.- 3-D Searching and Numerical Analyses Applied to Files of Crystallographic Data: Methodologies, Examples, and Integration with 1-D and 2-D Techniques.- An Integrated Approach to 2-D and 3-D Similarity Searching for the Cambridge Structural Database (CSD).- Calculation of Three-dimensional Structural Similarity.- Molecular Dissimilarity in Chemical Information Systems.- Similarity and Analogy Based on Discrimination Net.- Similarity Searching in the Development of New Bioactive Compounds. An Application.- Evaluation of Similarity Searching Methods using Activity and Toxicity Data.- Similarity Criteria for Chemical Structures and Reactions.- The ANSA Matrix, a Useful Tool for Coding Cyclisation Reactions.- Chemical Reaction Retrieval using Citation-based Relationships.- Chemical Reaction Sequence Searching.- Multistep Reaction Schemes in the Reaction Access System (REACCS).