MDL ISIS-Base

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. 

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

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... 

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. 

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. 

This is the standard library design scenario which is supported by most in-house and commercial vendor tools. The user-defined reaction is usually a Markush reaction drawing commonly in the format of MDL ISIS sketch or. rxn file (35). Chemists may also supply reactant sets for each reaction component either by loading pre-defined sets of molecules or by retrieving them via searches into chemical reactant databases. Molecular property calculations and analysis on the reactants are performed, and selections are made based on these results. This is commonly known... 

File Format MDL ISIS/Data Base ( .db) J7 Remove Backup Copies After Calculation "El ... 

Isentris, MDL-Base, ISIS-Base MDL 171 http //www.mdli.com... 

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). 

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... 

Nuclear Magnetic Resonance Spectroscopy. Bmker s database, designed for use with its spectrophotometers, contains 20,000 C-nmr and H-nmr, as weU as a combined nmr-ms database (66). Sadder Laboratories markets a PC-based system that can search its coUection of 30,000 C-nmr spectra by substmcture as weU as by peak assignments and by fiiU spectmm (64). Other databases include one by Varian and a CD-ROM system containing polymer spectra produced by Tsukuba University, Japan. CSEARCH, a system developed at the University of Vieima by Robien, searches a database of almost 16,000 C-nmr. Molecular Design Limited (MDL) has adapted the Robien database to be searched in the MACCS and ISIS graphical display and search environment (63). Projects are under way to link the MDL system with the Sadder Hbrary and its unique search capabiHties. 

This initial medicinal chemistry ELN was followed into the market by products such as the Arthur suite from Synthematix and the iELN system from Intellichem (both since acquired by Symyx), which were more oriented at reaction planning and process chemistry. The heavyweight of the traditional cheminformatics companies, Elsevier MDL, also released a system, called Elan, which combined a Word-based front end with their well-known ISIS chemical technology on the back end (Fig. 9.3). 

Two different MACCS keys (or MDL keys) [MACCS keys - MDL Information Systems Inc., 2008 Durant, Leland et al, 2002] are commonly encountered, one containing 960 bits and the other, which is public, containing a subset of 166 bits (ISIS keys). The fragment dictionary is based on a number of atom types, atom pairs, and custom atom environments. There can be a one-to-one relationship between the structural features and bits, or hashing can be used to create a many-to-one or many-to-many relationship between the features and bits. 

Many databases used in drug discovery are ISIS/Oracle-based using MDL structural software and a variety of data entry and analysis systems, some are PC/Mac-based, and some are on a server. The ability to capture data and, then reassess its value through in silico approaches (148) has the potential to be a vast improvement over the "individual memory" systems that many drug companies used for the better part of the last century. Thus, with the retirement of a key scientist, the whole history of a project or even a department disappeared, and whatever folklore existed regarding unexplained findings with compounds 10 or 20 years before was lost with the individual. 

Such complex structure-based representations pose no problems for more recent systems such as MDL s ISIS program with features designed expressly for polymer structiu-e storage and retrieval. 

Working smart means having a complete solution at your fingertips. Which is why you owe it to yourself to check out what ISIS SUt Table from MDL Information Systems, Inc. has to offer. To stan with, ISIS S-AR Table comes bundled with IMS/Base. a full-functioned chemical database manager,ybr about the same price as the competition cbargjesfora SAR table ap dication ahne Take a look at what ISIS SAR Table can do for you. 

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