Tree Chemistry Database

The Tree Chemistry Database is a relational database of C, N, P, K, Ca, Mg, Mn, and Al concentrations in bole bark, bole wood, branches, twigs, and foliage. Compiled from data in 218 articles and publications, the database contains reported nutrient and biomass values for tree species in the Northeastern United States. Nutrient data can be sorted on parameters such as stand age, sample year, region, and glaciation. This report documents database development and provides instructions for use of the database, which is included on an accompanying CD-ROM.

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.

30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Graph algorithms is a well-established subject in mathematics and computer science. Beyond classical application fields, such as approximation, combinatorial optimization, graphics, and operations research, graph algorithms have recently attracted increased attention from computational molecular biology and computational chemistry. Centered around the fundamental issue of graph isomorphism, this text goes beyond classical graph problems of shortest paths, spanning trees, flows in networks, and matchings in bipartite graphs. Advanced algorithmic results and techniques of practical relevance are presented in a coherent and consolidated way. This book introduces graph algorithms on an intuitive basis followed by a detailed exposition in a literate programming style, with correctness proofs as well as worst-case analyses. Furthermore, full C++ implementations of all algorithms presented are given using the LEDA library of efficient data structures and algorithms.

In addition to presenting methodology, it shows how to identify accident vulnerability in the two industries. It reviews the causes of the two major nuclear accidents and many fatal accidents in the chemical industry, including Bhopal. Many examples of applications of PSA to both industries are presented."--BOOK JACKET. "Problems are included at the end of many chapters with answers at the back of the book."--Jacket.

In this collection from the working group meeting of November 2001, contributors formulate problems, share ideas and approaches, and plan an agenda for future interactions. Their fields included theoretical and applied computer science, statistics, discrete and non-discrete mathematics, chemistry and information science, and the topics centered on

This database provides a vast amount of information about potentially toxic chemicals to regulatory and research agencies, consultants, academics, and libraries. The National Toxicology Program's Chemical Database consists of eight volumes containing 50 fields that present detailed information on 2,270 different chemicals. The data is obtained from the literature or experimentally determined. Each compound is listed in every volume even when there is no information available for it in some volumes. Information in the NTP database was gathered and updated as compounds were used throughout a 12 year period from 1979 to 1991. Throughout the eight volumes, the primary chemical name and the Chemical Abstracts Service Registry Number (CAS No.) remain constant and all 2,270 chemicals are listed alphabetically in each volume. The NTP database can be sold as a set or individually. Each volume consists of one 3-1/2" and two 5-1/4" diskettes , in addition to a 64 page manual that describes how to use the software. Diskettes will run on IBM® or IBM-compatible equipment with DOS 2.0 and higher, 640K internal memory (RAM), and a hard drive with at least 2-17MB of available disk space. Use the eight volumes together to get the full benefit of the NTP Chemical Repository Database, or select only those volumes that contain the information you need and use them as stand-alone databases. Each volume consists of one 3-1/2" and two 5-1/4" diskettes, that will run on IBM or IBM-compatible hardware!