Chem-X software

Numbers established via 2D search using Chem-X software of compounds listed in World Drug Index, 1999. With thanks to Tim Mitchell and Ryszard Koblecki, Millennium Pharmaceuticals Ltd., Cambridge, UK. 

The validation process enabled the Danish EPA to state that, the (QSAR) models used here are now so reliable that they are able to predict whether a given substance has one or more of the properties selected with an accuracy of approximately 70-85%. In addition to the use described above, the Danish EPA has developed a QSAR database that contains predicted data on more than 166,000 substances (OSPAR Commission, 2000). The Danish EPA used a suite of commercially available and proprietary QSARs for environmental and human health endpoints (see those listed in Table 19.5). The predictions were made off-line and were stored in a database (derived from the CHEM-X software). The database was searchable by Chemical Abstract Service (CAS) number or chemical name. Only discrete organic chemicals can be stored in the database. 

Chem-X Software, Oxford Molecular Ltd, The Magdalen Centre, Oxford Science Park, Sandford-on-Thames, Oxford, UK... 

ChemDiverse was implemented within the Chem-X software package from Chemical Design Ltd., since 1998 part of the Oxford Molecular Group, since 2000 part of Accelrys Inc, 9685 Scranton Road, San Diego, CA 92121-3752, USA. 

Force Field Need to Be [The Chem-X software is available from Chemical Design Ltd., Roundway House, Cromwell Park, Chipping Norton, Oxon, 0X7 5SR U.K.]... 

Figure 6 Pharmacophore plot generated by Chemical Design s Chem-X software suite...

Chem-X Molecular modeling software suites (workstation) Chemical Design, Ltd. 

Many of the aforementioned features are combined in integrated molecular modeling software such as SYBYL, Chem-X, COSMIC,80 Quanta and CHARMm, BIOGRAF, Insight and Discover, Chemlab, and MOLIDEA. These packages are available on a variety of hardware platforms ranging from personal computers (PCs) to mainframe computers. 

The storage architecture used by Chem-X allows mixtures to be stored simply by repeating the same plate and well identifier with a different structure identifier. This approach means that any mixtures can be stored regardless of how the mixture was generated. The software is configured such that when searches are performed all members of a mixture are searched and (if appropriate) included in the results. 

Some software, including Chem-X, has the ability to identify conformations which may fit within a receptor site and favourably interact. These conformations may also be usefully stored within a database for visualisation and comparison of calculated properties. 

PCMODEL are supported by developers at Columbia University and Indiana University, respectively. Neither is backed by a large marketing or sales force. Yet each has enjoyed noteworthy success in terms of being used in publications. Also plotted are CJACS hits of Chemical Design Ltd., which supports Chem-X, and Serena Software, which has PCMODEL. Literature mention of the Chem-X package exceeded that of Insight/Discover, SYBYL, and Quanta/CHARMm for at least one year in the 1980s, but publications from users of Chem-X have not kept up and have fluctuated around the same level in the last few years. 

Modules in software programs for diversity analysis are for example Selector (Tripos), Jarpat (Daylight Chemical Information Systems), C2-Diversity (Molecular Simulation), and Chem-X (Chemical Design). In the context of management of compound libraries software programs such as Project Library, Legion, or UNITY (all by Tripos) are available. 

In order to draw the molecules, the CHEM-X (ref. 1) suite of programs was used. This software also interfaces the graphic environment with the programs which perform the calculations. 

For example, Chem-X from Chemical Design Ltd., Roundway House, Cromwell Park, Chipping Norton, Oxon, 0X7 5SR, U.K. See also, D. B. Boyd, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 303—380. Compendium of Software for Molecular Modeling. 

Chem-X molecular modelling software, 1990, developed and distributed by Chemical Design Ltd, Oxford, England. 

While for a long time the in-house reaction-retrieval system market was dominated by REACCS and ISIS, with almost every reaction database being available in the REACCS/ISIS format, there are now a number of competitors. Some of the Synopsys reaction databases can be run on Synopsys Accord, a structure- and reaction-handling add-on for Microsoft Access and Excel. Chem-X, a modular software system from Chemical Design Ltd. includes (since April 1993) the reaction... 

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