Databases and software

TDS UMERICA. This is another source for numeric databases (58). This company provides different on-line databases and software for chemistry, engineering, and environmental data. A summary of its databases is contained ia Table 7. 

There are a number of LCA databases and software available which simplify the tasks involved. Some are freeware, but most are commercial, with prices ranging from 100 EURO to about 10 000 EURO. The EEA publishes a list of LCA expertise and tools. 

Office of Pollution Prevention and Toxic Substances (OPPT) Databases and Software... 

Maintenance. The database and software that comprise the data systems must be maintained. 

Figure 5 The crystal structures for SEB and TSST-1. These structures were constructed by using data provided by Entrez s 3-D database and software for molecular modeling. Primary references for SEB and TSST-1 crystai structures are Papageorgiou etal. and Prasad ef respectiveiy.

The present paper is organized as follows. First, a brief introduction is given for each ADME-Tox property, especially how it is related to ADME-Tox, and then the latest in silico models for that property are discussed. Further, some experts opinion is presented on how to model that property more accurately and reliably. This is followed by a discussion on how to build up predictable QSAR models with all kinds of statistical tools. Finally, the ADME-Tox resources, including both databases and software packages are summarized. 

Having access to metabolism data in the early discovery stage is invaluable. For example, hepatic metabolism data could be used to characterize the pharmacokinetic behavior of a perspective lead. Several studies have reported how metabolism databases and software systems have been used at various settings (272). In this section, we will provide an overview of recent databases, software systems, websites, tools, and services that could be potential starting points for metabolism modeling at various stages in drug discovery process (271,273). 

EPA. Environmental Protection Agency. EPA suite of database and software... 

Real-time databases and software systems are also important, since they provide the reports and status information that are needed for the smooth operation of the FMS (in particular, its dynamic scheduler and other subsystems such as maintenance should be emphasized here) [4,9-14]. 

Developments in mass spectrometry technology, together with the availability of extensive DNA and protein sequence databases and software tools for data mining, has made possible rapid and sensitive mass spectrometry-based procedures for protein identification. Two basic types of mass spectrometers are commonly used for this purpose Matrix-assisted laser desorption/ionization (MALDI)-time-of-flight (TOF) mass spectrometry (MS) and electrospray ionization (ESI)-MS. MALDI-TOF instruments are now quite common in biochemistry laboratories and are very simple to use, requiring no special training. ESI instruments, usually coupled to capillary/nanoLC systems, are more complex and require expert operators. We will therefore focus on the use of MALDI-... 

Finally, the fourth element is a widened scope of application. The fact that LC/MS is now routinely used during every stage of drug development is a powerful benchmark for acceptance. The increased performance of applications that incorporate LC/MS have, in turn, stimulated new performance levels for sample preparation, high speed separations, automated analysis, information databases, and software tools, to name a few. Motivated by unmet industry needs, the drive for new applications has stimulated tremendous growth in pharmaceutical analysis marked by invention and creativity. 

Finally, whereas in silico approaches are showing great promise in antimicrobial drug discovery, the computational tools are scattered and lack standardization (35). One fundamental issue is the lack of a central resource that can provide comparative information on major microbial databases and software tools, which can be utilized for in silico systems biology, especially in the context of antimicrobial drug discovery. Accordingly, Tables 1, 2, and 3 in this chapter provide this information in a systematic tabular format to facilitate the selection of appropriate computational tools for researchers interested in in silico systems microbiology. 

Table 3 lists the major advanced computational software tools that are currently used for data analysis, visualization, modeling, simulation, and statistical computing, especially for microbial metabolic networks, models, and omics experiments. The given selection while intended to cover currently available software in this field is subjective, and the reader should consider available literature to focus on the specialized aspects and specific applications of the listed databases and software tools. 

Rouse, K. and Beckman, R. 1998. Beilstein s CrossFire a milestone in chemical information and interlibrary cooperation in academia, in The Beilstein System System Database and Software, S. Heller (Ed.), Washington, DC American Chemical Society, pp. 133-148. 

MDL Information Systems, Inc. Owned by Elsevier Science Publishing, MDL is a longtime provider of in-house databases and software. Databases include the following ... 

National Center for Biotechnology Information (NCBI) contains molecular biological databases and software for analysis, (http //www.ncbi.nlm.nih.gov/)... 

A Middle East Virtual Campus should be established to facihtate exchanges of ideas among Middle East scientists. Web-based resources are needed, including a directory of laboratory equipment and expertise plus weblinks connecting to freely available databases and software. 

Healthcare Cost and Utilization Project (HCUPnet). Rockville, MD Agency for Healthcare Research and Quality. URL http // www.hcup.ahrq.gov. Family of healthcare databases and software tools based on statewide data collected by individual hospitals and service providers across the United States. Databases include the Nationwide Inpatient Sample (NIS), the Kids Inpatient Database (KID), the State Inpatient Databases (SID), the State Ambulatory Surgery Databases (SASD), and the State Emergency Department Databases (SEDD). Searchable by diagnosis, procedure, and ICD codes. Available online. 

I. Barin, W. Schmidt, G. Eriksson, J. W. Schilling et al. Database and software package for chemical equilibrium calculations on personal computers VCH-Verlagsgesellschaft, Wein-heim VCH Scientific Software, Munster 1993 revised edition 1995. 

---