Ebook: Chemical Structures 2: The International Language of Chemistry Proceedings of The Second International Conference, Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands, 3rd June to 7th June 1990

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.

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This book comprises the Proceedings of The Second Interna- tional Conferenceon Chemical Structures which was held at Leeuwenhorst Congress Center, Noordwijkerhout in the Nether- lands, 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 Chemical Information Groups of the Royal Society of Che- mistry and the German Chemical Society. The purpose of the conference was to bring togetherexperts and an internatio- nal professional audience to discuss and to further basic and applied research and development in the processing, sto- rage, retrieval and use of chemical structures, to focus in- ternational attention on the importance of chemical informa- tion and the vital research being carried out in chemical information science andto foster cooperation among major chemical information organisations in North America and Eu- rope. Subjects covered included integrated in-house databa- ses, substructure searching methodology, spectral databanks, newtechnologies (microcomputers, CD-ROM, parallel proces- sing and expert systems) and chemical reactions.

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This book comprises the Proceedings of The Second Interna- tional Conferenceon Chemical Structures which was held at Leeuwenhorst Congress Center, Noordwijkerhout in the Nether- lands, 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 Chemical Information Groups of the Royal Society of Che- mistry and the German Chemical Society. The purpose of the conference was to bring togetherexperts and an internatio- nal professional audience to discuss and to further basic and applied research and development in the processing, sto- rage, retrieval and use of chemical structures, to focus in- ternational attention on the importance of chemical informa- tion and the vital research being carried out in chemical information science andto foster cooperation among major chemical information organisations in North America and Eu- rope. Subjects covered included integrated in-house databa- ses, substructure searching methodology, spectral databanks, newtechnologies (microcomputers, CD-ROM, parallel proces- sing and expert systems) and chemical reactions.
Content:
Front Matter....Pages I-XII
Chemistry in Three Dimensions....Pages 1-8
A Hierarchy of the Structure of Matter from the Viewpoint of Information Retrieval and Structure-Property Correlations....Pages 9-13
A Personal Computer Program System for NMR Database Construction....Pages 15-32
‘B-Base’ — A Structure-Oriented, Numerical, Factual Database for 11B-NMR Spectroscopy and Related Information about Other Nuclei....Pages 33-41
Integrating Chemical Nomenclature Interfaces to Structure-Based Information Systems....Pages 43-53
AUTONOM — A Chemist’s Dream: System for (Micro)Computer Generation of IUPAC-Compatible Names from Structural Input....Pages 55-63
Macromolecules: Structure Representation and Nomenclature....Pages 65-85
Searching a Full Generics Database....Pages 87-103
Automatic Translation of GENSAL Representations of Markush Structures into Gremas Fragment Codes at IDC....Pages 105-114
Chiral Structure Database for Saccharides....Pages 115-126
Addition of Atom/Bond Stereochemistry to the CAS Registry File....Pages 127-135
Relative Configurations in Stereochemical Substructure Search....Pages 137-144
The Du Pont Global Technical Information System....Pages 145-160
Chemical Structure Registration for Beilstein Online....Pages 161-170
Structure and Substructure Searching on Dialog....Pages 171-180
The Darc In-House Packages as a Library of Stand-Alone Functions for Building Applications in Handling Chemical Information....Pages 181-183
The Standard Molecular Data (SMD) Format....Pages 185-193
GEMINI: A Generalised Connection Table Language and Interpreter....Pages 195-206
Rings — The Importance of Being Perceived....Pages 207-219
Computer Representation and Searching of Chemical Substances....Pages 221-233
Information Integration: Distributed Chemical Information Management Systems....Pages 235-255
Integrating Chemical Structures into an Extended Relational Database System....Pages 257-269
Multiplatform Chemical Structure Management....Pages 271-272
Representation and Searching of 3-D Protein Structures....Pages 273-292
Use of Angular Information in Three-Dimensional Substructure Searching Systems....Pages 293-296
Conformational Freedom in 3-D Databases....Pages 297-301
Using 3-D Similarity Searching to Develop Synthetic Targets....Pages 303-314
Identifying Unique Core Molecules from the Output of a 3-D Database Search....Pages 315-326
Chemical Structure Handling Using the Distributed Array Processor....Pages 327-341
3-D Searching and Numerical Analyses Applied to Files of Crystallographic Data: Methodologies, Examples, and Integration with 1-D and 2-D Techniques....Pages 343-358
An Integrated Approach to 2-D and 3-D Similarity Searching for the Cambridge Structural Database (CSD)....Pages 359-376
Calculation of Three-Dimensional Structural Similarity....Pages 377-382
Molecular Dissimilarity in Chemical Information Systems....Pages 383-388
Similarity and Analogy Based on Discrimination Net....Pages 389-398
Similarity Searching in the Development of New Bioactive Compounds. An Application.....Pages 399-407
Evaluation of Similarity Searching Methods Using Activity and Toxicity Data....Pages 409-421
Similarity Criteria for Chemical Structures and Reactions....Pages 423-438
The ANSA Matrix, a Useful Tool for Coding Cyclization Reactions....Pages 439-447
Chemical Reaction Retrieval Using Citation-Based Relationships....Pages 449-457
Chemical Reaction Sequence Searching....Pages 459-468
Back Matter....Pages 485-496
Multistep Reaction Schemes in the Reaction Access System (REACCS)....Pages 469-483

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This book comprises the Proceedings of The Second Interna- tional Conferenceon Chemical Structures which was held at Leeuwenhorst Congress Center, Noordwijkerhout in the Nether- lands, 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 Chemical Information Groups of the Royal Society of Che- mistry and the German Chemical Society. The purpose of the conference was to bring togetherexperts and an internatio- nal professional audience to discuss and to further basic and applied research and development in the processing, sto- rage, retrieval and use of chemical structures, to focus in- ternational attention on the importance of chemical informa- tion and the vital research being carried out in chemical information science andto foster cooperation among major chemical information organisations in North America and Eu- rope. Subjects covered included integrated in-house databa- ses, substructure searching methodology, spectral databanks, newtechnologies (microcomputers, CD-ROM, parallel proces- sing and expert systems) and chemical reactions.
Content:
Front Matter....Pages I-XII
Chemistry in Three Dimensions....Pages 1-8
A Hierarchy of the Structure of Matter from the Viewpoint of Information Retrieval and Structure-Property Correlations....Pages 9-13
A Personal Computer Program System for NMR Database Construction....Pages 15-32
‘B-Base’ — A Structure-Oriented, Numerical, Factual Database for 11B-NMR Spectroscopy and Related Information about Other Nuclei....Pages 33-41
Integrating Chemical Nomenclature Interfaces to Structure-Based Information Systems....Pages 43-53
AUTONOM — A Chemist’s Dream: System for (Micro)Computer Generation of IUPAC-Compatible Names from Structural Input....Pages 55-63
Macromolecules: Structure Representation and Nomenclature....Pages 65-85
Searching a Full Generics Database....Pages 87-103
Automatic Translation of GENSAL Representations of Markush Structures into Gremas Fragment Codes at IDC....Pages 105-114
Chiral Structure Database for Saccharides....Pages 115-126
Addition of Atom/Bond Stereochemistry to the CAS Registry File....Pages 127-135
Relative Configurations in Stereochemical Substructure Search....Pages 137-144
The Du Pont Global Technical Information System....Pages 145-160
Chemical Structure Registration for Beilstein Online....Pages 161-170
Structure and Substructure Searching on Dialog....Pages 171-180
The Darc In-House Packages as a Library of Stand-Alone Functions for Building Applications in Handling Chemical Information....Pages 181-183
The Standard Molecular Data (SMD) Format....Pages 185-193
GEMINI: A Generalised Connection Table Language and Interpreter....Pages 195-206
Rings — The Importance of Being Perceived....Pages 207-219
Computer Representation and Searching of Chemical Substances....Pages 221-233
Information Integration: Distributed Chemical Information Management Systems....Pages 235-255
Integrating Chemical Structures into an Extended Relational Database System....Pages 257-269
Multiplatform Chemical Structure Management....Pages 271-272
Representation and Searching of 3-D Protein Structures....Pages 273-292
Use of Angular Information in Three-Dimensional Substructure Searching Systems....Pages 293-296
Conformational Freedom in 3-D Databases....Pages 297-301
Using 3-D Similarity Searching to Develop Synthetic Targets....Pages 303-314
Identifying Unique Core Molecules from the Output of a 3-D Database Search....Pages 315-326
Chemical Structure Handling Using the Distributed Array Processor....Pages 327-341
3-D Searching and Numerical Analyses Applied to Files of Crystallographic Data: Methodologies, Examples, and Integration with 1-D and 2-D Techniques....Pages 343-358
An Integrated Approach to 2-D and 3-D Similarity Searching for the Cambridge Structural Database (CSD)....Pages 359-376
Calculation of Three-Dimensional Structural Similarity....Pages 377-382
Molecular Dissimilarity in Chemical Information Systems....Pages 383-388
Similarity and Analogy Based on Discrimination Net....Pages 389-398
Similarity Searching in the Development of New Bioactive Compounds. An Application.....Pages 399-407
Evaluation of Similarity Searching Methods Using Activity and Toxicity Data....Pages 409-421
Similarity Criteria for Chemical Structures and Reactions....Pages 423-438
The ANSA Matrix, a Useful Tool for Coding Cyclization Reactions....Pages 439-447
Chemical Reaction Retrieval Using Citation-Based Relationships....Pages 449-457
Chemical Reaction Sequence Searching....Pages 459-468
Back Matter....Pages 485-496
Multistep Reaction Schemes in the Reaction Access System (REACCS)....Pages 469-483
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