ISIS/Base

The definitions of MDL s 166 MACCS search keys can be found in the ISIS/ Base help file, section 49.2.4 Specifying searchable keys as a query. [Pg.435]

MDL Information Services, Inc. offers free software downloads at http // www.mdli.com/cgi/dynamic/downloadsect.html7uid= key= id = 1. These include AutoNom Standard (automatic nomenclature), which generates IUPAC chemical names directly from graphical structures created in ISIS/Draw or registered in ISIS/ Base. [Pg.149]

Fig. 8. ISIS/Base reaction browser. This interface can be used to directly export RXN files.

Fig. 9. ISIS/Draw interface used for defining or modify RXN files. The atom-to-atom mapping function in ISIS/Draw is used to define the reaction. In this case the reaction taken out of ISIS/Base (Fig. 8) has been modified to make it more generic.

ChemSelect AQB (Advanced Query Builder) A Pfizer in-house developed reusable Java component that allows users to query various molecular structure databases within Pfizer based on molecular structural information and/or other properties, retrieve, manage, and export retrieved hits. It has a functional role similar to MDL ISIS/BASE, but with many enhanced capabilities. PGVL Hub has embedded this reusable Java component within itself so that users can search for suitable reactants from various corporate reactants databases and inventory houses and return the hits seamlessly back into PGVL Hub design session. From user s point of view, the ChemSelect AQB component is just part of PGVL Hub. [Pg.319]

Syracuse Research Corporation (SRC). 1997. PHYSPROP(c) Database, Sept 1997 (ISIS/Base version for IBM-PC, Windows operating system). Syracuse, NY Syracuse Research Corp. [Pg.208]

II. Product Summary Jubilant Biosys has created some content products in the bioinformatics and chemoinformatics area. These products leverage Jubilant s curation services to incorporate extensive curated databases with structured query modules and front-ends for data retrieval. The content is for the drug discovery process, specifically in the areas of target prioritization and lead identification. The databases are available in Oracle, SD format, and ISIS/Base DB formats and can be exported. The database can be queried across text, structure, substructure and sequences with built-in query modules. Some of the key parameters on which information is curated are ... [Pg.164]

Isentris, MDL-Base, ISIS-Base MDL 171 http //www.mdli.com... [Pg.271]

The ISIS public keys are also known as MACCS keys. ISIS/Base and MACCS are both products of MDL Information Systems, Inc., San Leandro, CA, http // www.mdl.com/ (2003). [Pg.165]

Products/technologies OST s collection of small molecules was gathered from about 20 institutions throughout the Ukraine. These molecules are the results of the creative efforts of nearly 100 Ukrainian chemists. The OST collection of compounds is available as ISIS/Base-formatted diskettes (Windows) for preview prior to purchase and will be available through FTP and WWW services. [Pg.265]

Data curation involves capturing of data from journals and patents to be entered into an ISIS-base template designed for a specific database. The data resources here were journal articles, patents, publicly available resources, conference abstracts, and industry brochures. When the data resource contains individually specified or characterized compounds, then it would be curated based on three criteria, quantitative activity data, qualitative activity data, and data containing no activity information. Curation of quantitative activity data was restricted to the number of scaffolds and kind of activity. When the activity was distinct to the compounds all the compounds reported in a data source were curated, while it was restricted to a maximum of 500 compounds covering all the scaffolds in the data source when a range of activities was reported. [Pg.161]

Fig. 2. (a) A part of the ISIS base data-entry tool describing structure information through various fields. The fields in the structure panel are structural information, molecular formula, molecular weight, smiles, reference, authors and their affiliation, target name, and therapeutic use. (b) The activity panel of the tool describes the data-entry fields related to molecular activity in terms of activity type, measured value, enzyme or cell assay, and references from where the information was captured. [Pg.164]

The synthetic repertoire of solid-phase organic chemistry has been growing rapidly in the past years and has expanded its scope in the complexity of compounds synthesized on solid phase. However, so far only a medium percentage of chemistry in solution has been transferred into reliable solid-supported protocols [64-67]. Two ISIS-based databases... [Pg.12]

ISIS/Base 2.1.3. Molecular Design Ltd. 14600 Catalina Street, San Leandro, CA 94577. [Pg.436]

The data in this review have been compiled in a data base using MDL ISIS-Base. Literature has been covered until spring 1995. [Pg.971]

As annotated databases, WOMBAT and WOMBAT-PK continue to evolve in time - not only with the addition of more entries but also with updates and restructuring of the biological, clinical, and chemical information, which is subject to revision even after the data are captured and indexed. The inclusion of the precomputed properties panel allows the users to quickly identify rule-of-five or rule-of-three compliant datasets, or to constrain the query with respect to, for example, flexible bonds, PSA, computed solubility or LogP, and so on. WOMBAT and WOMBAT-PK are currently available in the MDL Isis/Base format. WOMBAT is also integrated in CABINET (Chemical And Biological... [Pg.781]

C Computer system handling the operation of (he robotic arm D, valve system B, adressing of reagents and solvents. In addition, the data (structural and spatial) of the products synthesised in a parallel array is handled electronically (typically with ISIS Base or similar database)... [Pg.162]

The CodeGen and Decode programs are applications written for Microsoft Access 97, using the programming language Visual Basic for Applications, Proper installation is required because the application uses three different MS Access databases and several Oracle database tables used by MDL (Molecular Design Ltd.) ISIS/Host and ISIS Base. To access... [Pg.223]

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