General Molecular Modeling

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. 

Recently, heavily promoted molecular modeling products by large marketing organizations have been catching up with the more established pro- 

Tripos St. Louis BiOSYM San Diego MSI companies cities 

As we generally observed, only a fraction of the papers mentioning software also mentioned the vendor. Two papers of the 22 hits for CAChe software 

Two other software packages with molecular mechanics capability are MOBY o and PROPHET. For the entire period covered by CJACS through 1993, a search for MOBY yielded four papers PROPHET, which has been around since the early 1980s, is named in five. 

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Molecular Advanced Design systems for general molecular modeling. MAD TSAR for QSAR analysis, including computation of topological indices. IBM, Silicon Graphics, and Hewlett-Packard workstations. 

The competitiveness of the chemistry software market also shows up in the recent mergers and consolidations of vendors as they try to achieve a critical mass and market share. Accretion is one way the software companies struggle to stay competitive in a maturing market. In addition, we see several vendors repositioning their products from narrow applications to become general molecular modeling tools. Programs that started out to do only quantum chemistry now find it necessary to have molecular mechanics and other capabilities to be competitive. 

It is interesting to note that Eq. (8) can be derived by strict statistical mechanical arguments as a limiting case of a more general molecular model, which is discussed below. For this reason we do not present here comparisons between model predictions and experimental data. Such comparisons may be found in All the comparisons... 

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