AIDS Database

We use assay data from a National Cancer Institute HIV/AIDS database in our study (http //dtp,nci,nih.gov/docs/aids/aids data.html). As descriptors, we apply a set of six BCUT descriptors and a set of 46 constitutional descriptors computed by the Dragon software. These descriptors could be computed for 29,374 of the compounds in the database. The assay classifies each compound as confirmed inactive (Cl), moderately active (CM), or confirmed active (CA). We treat the data as a binary classification problem with two classes inactive (Cl) and active (CM or CA). According to this classification, 542 (about 1.8%) of the compounds are active. 

AIDS Database - NCI compiled database for AIDS anti-viral compounds. ChemINDEX 9.0 - Small molecule physical property data on over 70,000 compounds. 

Access to any of the NLM AIDS databases or databases other than MEDLINE... 

An exhaustive analysis of 2995 molecule pairs extracted from the 98.1 version of Bioster database indicated that similarity measures based on 2D molecular fingerprints or electrostatic field descriptors were complementary although 2D methods could be adequate for similarity analyses [55]. To evaluate a range of similarity measures among synthetic substances and natural products, the Willett group also used 5024 compounds from Bioster database as well as sets of selected bioactive compounds from the more populous Chemical Abstract Service, ID-Alert, MACCS Drug Data Report, and NCI AIDS databases [56]. 

The National Library of Medicine s AIDSLINE database is now available for searching at no cost. However, a loginid and password must be obtained to search the database. Gopher gopher.nlm.nih.gov to find an Application for MEDLARS User Id restricted to AIDS databases . 

For a variety of appHcations such as computer-aided engineering systems, software development, or hypermedia, the relational database model is insufficient. In an RDBMS, it is difficult to model complex objects and environments the various extensive tables become complicated, the integrity is problematic to observe, and the performance of the system is reduced. This led to two sophisticated object-based models, the object-oriented and the object-relational model, which are mentioned only briefly here. For further details see Refs. [10] and [11]. 

H-J 1998. Prediction of Binding Constants of Protein Ligands A Fast Method for the aritisation of Hits Obtained from De Novo Design or 3D Database Search Programs. Journal of nputer-Aided Molecular Design 12 309-323. 

The Novosibirsk Institute of Organic Chemistry has developed a method for computer-aided retrieval of stmctural information from H-nmr using its database of 50,000 spectra (72). Eraser WUHams Ltd. (Scientific Systems) has special software to search its E-nmr database (73). Protein nmr data have been compiled into a relational database at the University of Wisconsin (74). 

Comprehensive reviews of medical databases (105) and health and toxicological information systems (106), including search aids in each field, appeared in ARIST pubHcations in 1983 and 1990. Toxicology information was reviewed in 1983 (103) and medical and health information in 1990 (100). Reviews of electronic government information (107) and engineering information systems (108) have also been pubHshed and provide an expansion of database knowledge for readers who require crossover information in these fields. 

Database system that is designed lo aid in producing both the EPA Manifest and Drum Labels. Includes DOT information for verification. 

Aids in the procurement of information on the contents and potential toxicity of substances that may cause accidental poisonings and on the proper management ofpoisonings. Establishes standards for poison information and control centers and maintains a national database on poisons. 

With regard to the common European market, the European Economic Community (EEC) has undertaken numerous activities concerned with materials and material information systems. In one demonstration program for material databases eleven such databases from various countries in the EEC are being cooperatively developed with joint standards for terminology, data presentation, database access, and the user interface of search commands, aids, and menus. For the materials class of plastics, Polymat was selected to participate in this cooperative work. Interesting developments occur from which the users of central material databases in the entire EEC area can benefit. 

Yazdanpanah et al. (2002) calculated the resource use and cost for different stages of HIV infection in France based on a clinical database of HIV-infected patients between 1994 and 1998. The total costs attributable to bed-day and day-care inpatient care included the mean cost of each inpatient day times the length of stay, as well as total number of laboratory tests, dosage and quantity of medications, and total number of procedures. The total cost attributable to outpatient care included the mean physician and nurse fees per visit, as well as total number of laboratory tests and total number of procedures. In the absence of an AIDS-deflning event, the average total cost of care ranged from US 797 per person-month in the highest CD4 stratum to US 1,261 per person-month in the lowest CD4 stratum. 

Hanvelt et al. (1994) estimated the nationwide indirect costs of mortality due to HIV/AIDS in Canada. A descriptive, population-based economic evaluation study was conducted. Data from Statistics Canada were used, which contained information about aU men aged 25-64 years for whom HIV/AIDS or another selected disease was listed as the underlying cause of death from 1987 to 1991. Based on the human capital approach, the present value of future earnings lost for men was calculated. The estimated total loss from 1987 to 1991 was US 2.11 billion, with an average cost of US 558,000 per death associated with HIV/AIDS. Future production loss due to HIV/AIDS was more than double during the period 1987 to 1991, from US 0.27 to US 0.60 billion. A more comprehensive update of this smdy was presented by Hanvelt et al. (1996). The same database and the same data section but for the calendar years 1987-1993 was used. The indirect cost of future production due to HIV/AIDS in Canada based on the human capital approach for that period was estimated to be US 3.28 billion. The authors also calculated the willingness-to-pay to prevent premature death due to HIV/AIDS, which was estimated based on... 

Oprea TI. Property distributions of drug-related chemical databases. / Comput-Aided Mol Des 2000 14 251-264.55. 

Ewing TJ, Makino S, Skillman AG, Kuntz ID. DOCK 4.0 search strategies for automated molecular docking of flexible molecule databases. J Comput Aided Mol Dei 2001 15 411-28. 

Computational methods including both metabolism databases and predictive metabolism software can be used to aid bioanalytical groups in suggesting all possible potential metabolite masses before identification by mass spectroscopy (MS) [116,117]. This approach can also combine specialized MS spectra feature prediction software that will use the outputs from databases and prediction software and make comparisons with the molecular masses observed... 

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