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CADD approaches aim to increase the speed and efficiency of the atomic-level design of new biologically active molecules by providing quantitative information about the structure and properties of molecules, intermolecular interactions, and relationships between properties and biological activity. It is a mixture of specialties that requires an substantial investment in personnel and specialized computer software and hardware. In many ways it is still an experimental and developing field, however, it already has had successes and enjoys routine use. In the future, due to improvements in CADD technology and software, as well as computer hardware, it stands to become an even more powerful tool and to play an even greater role in drug discovery. |
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X. Additional Sources of Information |
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Computational studies are routinely published in a wide number of journals and no one serves as a central repository. The Journal of Medicinal Chemistry, the Journal of the American Chemical Society, the Journal of Computational Chemistry, the Journal of Computer-Aided Molecular Design, the Journal of Molecular Biology, the Journal of Chemical Information and Computer Science, and Computers and Chemistry all have been repositories of drug-design studies and methodology. Current Opinion in Structural Biology has provided several reviews in computational methods and structure-based drug design [1719]. Recently the computational chemistry literature has been reviewed [46]. Several books or series are available that deal with computational chemistry as a whole, drug design, or some aspect of computational chemistry [4749]. |
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There are about 710 software houses that deal largely or wholely in chemistry software (including Biosym/MSI, Inc., San Diego; Chemical Design, Oxon, UK; Daylight, Irvine, CA; Molecular Applications Group, Palo Alto, CA; Oxford Molecular, Oxford, UK; Tripos, Inc., St. Louis). This number has become dramatically smaller following numerous consolidations within the past few years. Many academic groups also market their software, usually at a lower price. The Quantum Chemistry Program Exchange has been a valuable repository of software that has been freely contributed by individuals and distributed for a nominal price [50]. Several publications provide listings of software and their availability [8,18,49,50,51]. |
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There are a number of databases related to chemistry and computational chemistry available, both commercial and academic. The two most important and most widely used are the Cambridge Crystallographic Database (CSD), a com- |
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