This book describes the latest developments in computational techniques which increase the effectiveness of the storage, retrieval, and processing of information in computerized chemical information systems. Covers the specifics of searching and clustering methods based upon the calculation of measures of similarity between chemical structures in machine-readable files. These techniques are used not only to enhance information retrieval, but also as a component of drug development programs. Chapters cover the representation of chemical structures searching files, quantitative structure-activity relationships, similarity and cluster analysis, similarity in chemical information systems, clustering in chemical information systems, and nearest neighbor searching algorithms.

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.

This volume contains the full text of twenty-six of the thirty-one papers given at the Montreux 1989 International Chemical Information Conference in Montreux, Switzerland between 26 and 28 September 1989. The five papers omitted were due to their late completion and subsequent unavailability for incorporation in this volume. Of the twenty-six papers included, all but three were delivered to Infonortics in diskette form between 1 July and 1 August 1989; by 17 August 1989 the 310 pages of text and figures were typeset and scanned graphics inserted. By 26 September 1989 all copies were printed in England and delivered to the Montreux Congress Centre in Switzerland. The rapid and efficient process reflects creditably on all parties concerned, especially on the authors who followed assiduously the detailed instructions concerning presentation they were given. Conventional publishing is not so rapid, but conventional publishing does give time for authors to proof-read their texts, make correc tions and add material, and gives time for the publisher to index the work thoroughly and completely. The current Proceedings have not been proof-read by the authors, nor is there an index. I hope that readers will appreciate this trade-off between currency and thoroughness and will recognise some of the limitations imposed by publishing proceedings at the same time the conference is held. H.R. Collier Infonortics Ltd., August 1989 Caine, Wiltshire, England v Table of Contents Chemical information as a commercial marketplace E. Garfield ..•.•.•••..........•.•...•............•.•...•.

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.

This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

The two-volume set LNAI 7802 and LNAI 7803 constitutes the refereed proceedings of the 5th Asian Conference on Intelligent Information and Database Systems, ACIIDS 2013, held in Kuala Lumpur, Malaysia in March 2013. The 108 revised papers presented were carefully reviewed and selected from numerous submissions. The papers included are grouped into topical sections on: innovations in intelligent computation and applications; intelligent database systems; intelligent information systems; tools and applications; intelligent recommender systems; multiple modal approach to machine learning; engineering knowledge and semantic systems; computational biology and bioinformatics; computational intelligence; modeling and optimization techniques in information systems, database systems and industrial systems; intelligent supply chains; applied data mining for semantic Web; semantic Web and ontology; integration of information systems; and conceptual modeling in advanced database systems.