Protein family classification and functional annotation

With the accelerated accumulation of genomic sequence data, there is a pressing need to develop computational methods and advanced bioinformatics infrastructure for reliable and large-scale protein annotation and biological knowledge discovery. The Protein Information Resource (PIR) provides an integrated public resource of protein informatics to support genomic and proteomic research. PIR produces the Protein Sequence Database of functionally annotated protein sequences. The annotation problems are addressed by a classification-driven and rule-based method with evidence attribution, coupled with an integrated knowledge base system being developed. The approach allows sensitive identification, consistent and rich annotation, and systematic detection of annotation errors, as well as distinction of experimentally verified and computationally predicted features. The knowledge base consists of two new databases, sequence analysis tools, and graphical interfaces. PIR-NREF, a non-redundant reference database, provides a timely and comprehensive collection of all protein sequences, totaling more than 1,000,000 entries. iProClass, an integrated database of protein family, function, and structure information, provides extensive value-added features for about 830,000 proteins with rich links to over 50 molecular databases. This paper describes our approach to protein functional annotation with case studies and examines common identification errors. It also illustrates that data integration in PIR supports exploration of protein relationships and may reveal protein functional associations beyond sequence homology.     

Computer-assisted structure elucidation of organic compounds III: Automatic fragment generation from13C-NMR spectra

The interpretation of carbon-NMR spectra is mainly based on the comparison with suitable reference data taken from literature. The whole information contents of¹³C-NMR spectra cannot be utilized by manual interpretation. Therefore a network of interactive computer programs has been developed, which simulates the strategy of the spectroscopist in generating structural fragments from the spectral data. The most important knowledge source for this process is a carbon-NMR data base containing some 17,500 spectra. Structural fragments are generated automatically from this data file and assembled by a model builder to complete chemical structures using constraints derived from the spectral data. A comparison of the experimental carbon-NMR spectrum with the estimated ones allows the generation of a sorted hitlist.For part II see: H. Kalchhauser, W. Robien,J. Chem. Inf. Comput. Sci. 1985,25, 103.     

Computer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors

We present a computational protocol which uses the known three-dimensional structure of a target enzyme to identify possible ligands from databases of compounds with low molecular weight. This is accomplished by first mapping the essential interactions in the binding site with the program GRID. The resulting regions of favorable interaction between target and ligand are translated into a database query, and with UNITY a flexible 3D database search is performed. The feasibility of this approach is calibrated with thrombin as the target. Our results show that the resulting hit lists are enriched with thrombin inhibitors compared to the total database.     

CAST/CNMR: highly accurate C NMR chemical shift prediction system considering stereochemistry

Accurate, practical prediction of ¹³C NMR chemical shifts has been achieved with a new system, CAST/CNMR, taking account of stereochemistry. The CAST/CNMR system has solved the critical problem of the accurate distinction of differences and similarities in stereochemical structures around a specific carbon, which has not yet been achieved by any other database-oriented system for prediction of ¹³C NMR chemical shifts. CAST/CNMR uses a three-dimensional structural database together with a ¹³C NMR spectral database. Absolute/relative configurational and conformational structural information are described by the CAST (CAnonical-representation of STereochemistry) coding method. This paper provides an overview of the CAST/CNMR system, and describes its application to two natural products as examples.     

CAPP技术推广应用的探讨

介绍了CAPP技术的发展和现状，企业对CAPP技术的需求，选取CAPP软件应注意的问题，针对CAPP推广应用中存在的问题，提出了解决的方法。     

基于VC++的网络实时通信

面向地区电网的仿真系统采用客户／服务器模式，在Windows系统中用Visual C 开发通信程序实现数据实时通信．对实时通信的系统结构、通信编程及通信系统中的几个关键17题进行了详细的论述．     

基于J2EE的三层B/S企业信息系统

针对企业信息服务的特点,阐述了基于J2EE的三层B/S企业信息系统的构建方法,分析了J2EE与企业数据库之间的接口连接问题,最后结合实际情况,给出了一个银行企业信息系统的设计方案,并讨论了系统代码实现的关键技术问题。该系统具有可伸缩性好、易维护、使用灵活等特点。     

信息系统的安全保障

从信息系统的基本构成和特点出发,分析了信息系统的安全问题;针对信息系统可能受到的安全威胁、安全攻击,以系统工程的观点,从技术、法律、政策和组织等方面入手,为信息系统的安全提供了全方位、立体的安全保障。     

数据库技术与数据仓库

本文重点介绍了自然演化的数据仓库概念、"主题建仓"的原则和星型和雪花型数据结构,并通过实例论述了数据仓库和数据库的区别与联系.