MDL Information Systems

Parallel to that the MDL Molfile format (see the Tutorial in Section 2.4.6) developed at Molecular Design Limited (now MDL Information Systems, Inc.) became a de facto standard file format [50]. 

Ctfile Formats, MDL Information Systems, CA, USA, 1998 http //urww.mdli.com/ downloads/ctftle/cftle subs.html... 

C.K. Johnson, ONRL Report No. 3794, Oak Ridge National Laboratory, Oak Ridge, TN, 1965 abstract available at http //www.umass.edu/molvis/fran-coeur/ortep/ortepabstract.html [5 Ctfile Formats, MDL Information Systems, CA, 1998 http //www.mdli.com/ downloads... 

Sf The Chemlnjbrm RX reaction database is produced by FIZ Chemie, Berlin, Germany, and marketed by MDL Information Systems, Inc., San Leandro, CA, USA. 

More than 10 000 databases exist that provide a small or large amount of data on various topics (including chemistry). The contents in databases are supplied by approximately 3500 database developers (e.g., the Chemical Abstracts Service, MDL Information Systems, etc.). Since there is a variety of topics from economics to science, as well as a variety of structures of the database, only some of the vendors (-2000) offer one or more databases as either local or as online databases (Figure 5-4) [4]. Usually, databases are provided by hosts that permit direct access to more than one database. The search occurs primarily through different individual soft-... 

The database is produced by the German Chemical Society (GDCh) and provided by MDL Information Systems Inc. [22]. 

Beilstein Beilstein Information Systems, Inc. organic chemistry. nu- meric, struc- ture >8mio subst., >5 mio reactions 180 journals Beilstein Handbook MDL Information Systems GmbH commercial online, Chemweb, Crossfire quarterly wuAo.beilstein.- com... 

Gmelin MDL Information Systems GmbH, Germany inorganic and organometal-lie chemistry struct., numeric 1.4 mio 110 journals, Gynelin Handbook MDL commercial online periodi- cally uwio.nuili.com... 

MDL Information Systems, Inc. MDL provides modular software systems for managing chemical information, as weU as related molecular and reaction databases for use with the software. MDL s database management programs, MACCS-II and REACCS, provide access to compound and reaction databases and also have the capabiHty to manage user-created databases (37). Although MDL is not considered to be an on-line database vendor, it is mentioned here because of the value of its information products and services to the chemical industry. 

Integrated Scientific Information Systems (ISIS) MDL Information Systems Inc., San Leandro, USA. 

MDDR and ACD are available from MDL Information Systems, http //www.mdli.com/products/finders/ database.finder/ MDDR is developed in cooperation with Prous Science Publishers, 2004,... 

MDL Drug Data Report, MDL Information Systems, San Leandro,... 

ACD Available Chemicals Directory, Version 1/02, MDL Information Systems, 2002. 

Interestingly, the PRCC is relatively free of compounds that violate Lipinski s Rule of Five (ROF) [15] as shown in Table 13.1. Similar ROF behavior has also been observed by Oprea [16] for other compound databases including the ACD and the MDDR (MDL Drug Data Report, MDL Information Systems, San Leandro, CA). 

We thank the following Novartis Institutes for BioMedical Research for funding JH MDL Information Systems Inc. for the provision of the MDDR database Barnard Chemical Information Ltd., Daylight Chemical Information Systems Inc., the Royal Society, Tripos Inc. and the Wolfson Foundation for software and laboratory support. 

The MDL Drug Database Report database is available from MDL Information Systems Inc. at http //mdl.com... 

ACD. Available Chemicals Directory, MDL Information Systems, Inc. 14600 Catalina Street, San Leandro, CA 94577. http //www.mdli.com. 

ISIS-Draw, MDL Information Systems, Inc. http //www.mdli.com. 

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