Ebook: Chemical Structures: The International Language of Chemistry

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.

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This book constitutes the Proceedings of the conference "Chemical Structures: The International Laniguage of Chemistry", Noordwijkerhout, The Netherlands, May 31-June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Divi- sion 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 to discuss and to further basic and applied research and development in the proicessing, storage, retrieval and use of chemical structures, to further basic and applied research and development in the processing,sto- rage, retrieval and use of chemical structures, 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 (microcom- puters, CD-ROM, parallel processing and expert systems) and chemical reactions.

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This book constitutes the Proceedings of the conference "Chemical Structures: The International Laniguage of Chemistry", Noordwijkerhout, The Netherlands, May 31-June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Divi- sion 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 to discuss and to further basic and applied research and development in the proicessing, storage, retrieval and use of chemical structures, to further basic and applied research and development in the processing,sto- rage, retrieval and use of chemical structures, 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 (microcom- puters, CD-ROM, parallel processing and expert systems) and chemical reactions.
Content:
Front Matter....Pages I-XII
Keynote Address R & D in Chemical Information Science: Retrospect and Prospect....Pages 1-10
Future Directions in Integrated Information Systems: Is There a Strategic Advantage?....Pages 11-21
Current Approaches and New Directions in the Management of In-House Chemical Structure Databases....Pages 23-41
Development of an Integrated System for Handling Chemical Structures and Associated Data....Pages 43-43
(Inter)Facing DARC - ORACLE....Pages 45-51
Using OSAC to Keep Structures in Their Place....Pages 53-62
Development of the Pfizer Integrated Research Data System Socrates....Pages 63-75
CAS and MDL Registry Systems at Eastman Kodak Company....Pages 77-78
Integration of Chemical Structures with Information in Support of Business Needs....Pages 79-90
Poster Session: Moving to an Online Environment for Chemical Information at Merck and Company....Pages 91-95
Customisation for Chemical Database Applications....Pages 97-111
Problems of Substructure Search and Their Solution....Pages 113-126
Substructure Search on Very Large Files Using Tree-Structured Databases....Pages 127-130
Substructure Searching in Files of Three-Dimensional Chemical Structures....Pages 131-144
Browsing and Clustering of Chemical Structures....Pages 145-150
The Sheffield University Generic Chemical Structures Project — A Review of Progress and of Outstanding Problems....Pages 151-167
Generic Searching of Patent Information....Pages 169-178
Poster Session: A Search System of Generic Names in the List of Existing Chemical Substances of Japan with Generic Structures....Pages 179-185
Building a Structure-Oriented Numerical Factual Database....Pages 187-193
Poster Session: ECDIN, Environmental Chemicals Data and Information Network....Pages 195-209
Poster Session: Potential Enhancements to the CAS Chemical Registry System....Pages 211-215
Substructure Analysis as Basis for Intelligent Interpretation of Spectra....Pages 217-217
Computer-Aided Spectroscopic Structure Analysis of Organic Molecules Using Library Search and Artificial Intelligence....Pages 219-233
Systematic Drug Structure-Activity Evaluation/Correlation....Pages 235-241
The Impact of Microcomputers on Chemical Information Systems....Pages 243-249
Use of Microcomputer Software to Access and Handle Chemical Data....Pages 251-259
CD-ROM: A New Electronic Publishing Medium....Pages 261-265
Analogy and Intelligence in Model Building (AIMB)....Pages 267-268
Poster Session: Analogy and Intelligence in Model Building (AIMB)....Pages 269-278
A Multiprocessor Architecture for Substructure Search....Pages 279-282
The Evolution of the CAS Parallel Structure Searching Architecture....Pages 283-295
Reaction Indexing: An Overview of Current Approaches....Pages 297-301
The Implementation of Atom-Atom Mapping and Related Features in the Reaction Access System (REACCS)....Pages 303-313
Poster Session: Reaction Indexing in an Integrated Environment....Pages 315-329
Poster Session: Computer Assisted Synthesis Design Using CHIRON and REACCS....Pages 331-341
Prediction of Chemical Reactivity and Design of Organic Synthesis....Pages 343-359
Reaction Retrieval and Synthesis Planning....Pages 361-366
CAOS/CAMM Services: Synthesis Planning and Molecular Modelling Tools....Pages 367-370
Joint Compound/Reaction Storage and Retrieval and Possibilities of a Hyperstructure-Based Solution....Pages 371-384
Reaction Planning (Computer Aided Reaction Design)....Pages 385-398
Poster Session: Machine Generation of Multi-Step Reactions in a Document from Single-Step Input Reactions....Pages 399-407
Poster Session: ChemInform — Printed Issue and Database....Pages 409-411
Poster Session: Conventions, Practices and Pitfalls in Drawing Chemical Structures....Pages 413-423
Grammar in Chemical Indexing Languages....Pages 425-439
Back Matter....Pages 441-472

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This book constitutes the Proceedings of the conference "Chemical Structures: The International Laniguage of Chemistry", Noordwijkerhout, The Netherlands, May 31-June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Divi- sion 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 to discuss and to further basic and applied research and development in the proicessing, storage, retrieval and use of chemical structures, to further basic and applied research and development in the processing,sto- rage, retrieval and use of chemical structures, 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 (microcom- puters, CD-ROM, parallel processing and expert systems) and chemical reactions.
Content:
Front Matter....Pages I-XII
Keynote Address R & D in Chemical Information Science: Retrospect and Prospect....Pages 1-10
Future Directions in Integrated Information Systems: Is There a Strategic Advantage?....Pages 11-21
Current Approaches and New Directions in the Management of In-House Chemical Structure Databases....Pages 23-41
Development of an Integrated System for Handling Chemical Structures and Associated Data....Pages 43-43
(Inter)Facing DARC - ORACLE....Pages 45-51
Using OSAC to Keep Structures in Their Place....Pages 53-62
Development of the Pfizer Integrated Research Data System Socrates....Pages 63-75
CAS and MDL Registry Systems at Eastman Kodak Company....Pages 77-78
Integration of Chemical Structures with Information in Support of Business Needs....Pages 79-90
Poster Session: Moving to an Online Environment for Chemical Information at Merck and Company....Pages 91-95
Customisation for Chemical Database Applications....Pages 97-111
Problems of Substructure Search and Their Solution....Pages 113-126
Substructure Search on Very Large Files Using Tree-Structured Databases....Pages 127-130
Substructure Searching in Files of Three-Dimensional Chemical Structures....Pages 131-144
Browsing and Clustering of Chemical Structures....Pages 145-150
The Sheffield University Generic Chemical Structures Project — A Review of Progress and of Outstanding Problems....Pages 151-167
Generic Searching of Patent Information....Pages 169-178
Poster Session: A Search System of Generic Names in the List of Existing Chemical Substances of Japan with Generic Structures....Pages 179-185
Building a Structure-Oriented Numerical Factual Database....Pages 187-193
Poster Session: ECDIN, Environmental Chemicals Data and Information Network....Pages 195-209
Poster Session: Potential Enhancements to the CAS Chemical Registry System....Pages 211-215
Substructure Analysis as Basis for Intelligent Interpretation of Spectra....Pages 217-217
Computer-Aided Spectroscopic Structure Analysis of Organic Molecules Using Library Search and Artificial Intelligence....Pages 219-233
Systematic Drug Structure-Activity Evaluation/Correlation....Pages 235-241
The Impact of Microcomputers on Chemical Information Systems....Pages 243-249
Use of Microcomputer Software to Access and Handle Chemical Data....Pages 251-259
CD-ROM: A New Electronic Publishing Medium....Pages 261-265
Analogy and Intelligence in Model Building (AIMB)....Pages 267-268
Poster Session: Analogy and Intelligence in Model Building (AIMB)....Pages 269-278
A Multiprocessor Architecture for Substructure Search....Pages 279-282
The Evolution of the CAS Parallel Structure Searching Architecture....Pages 283-295
Reaction Indexing: An Overview of Current Approaches....Pages 297-301
The Implementation of Atom-Atom Mapping and Related Features in the Reaction Access System (REACCS)....Pages 303-313
Poster Session: Reaction Indexing in an Integrated Environment....Pages 315-329
Poster Session: Computer Assisted Synthesis Design Using CHIRON and REACCS....Pages 331-341
Prediction of Chemical Reactivity and Design of Organic Synthesis....Pages 343-359
Reaction Retrieval and Synthesis Planning....Pages 361-366
CAOS/CAMM Services: Synthesis Planning and Molecular Modelling Tools....Pages 367-370
Joint Compound/Reaction Storage and Retrieval and Possibilities of a Hyperstructure-Based Solution....Pages 371-384
Reaction Planning (Computer Aided Reaction Design)....Pages 385-398
Poster Session: Machine Generation of Multi-Step Reactions in a Document from Single-Step Input Reactions....Pages 399-407
Poster Session: ChemInform — Printed Issue and Database....Pages 409-411
Poster Session: Conventions, Practices and Pitfalls in Drawing Chemical Structures....Pages 413-423
Grammar in Chemical Indexing Languages....Pages 425-439
Back Matter....Pages 441-472
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