Model building software packages

Finally, the specific methods discussed below were chosen based on their utility for PAT applications and their availability in current commercial software packages. For those who are interested in a more complete list of quantitative model building methods, further details can be found in the following references [1,46-56]. 

The present paper is organized as follows. First, a brief introduction is given for each ADME-Tox property, especially how it is related to ADME-Tox, and then the latest in silico models for that property are discussed. Further, some experts opinion is presented on how to model that property more accurately and reliably. This is followed by a discussion on how to build up predictable QSAR models with all kinds of statistical tools. Finally, the ADME-Tox resources, including both databases and software packages are summarized. 

As computational chemistry became diversified, so did the role of the computational chemist. In fact, today a good definition of a computational chemist is hard to come by. Protein folding and solvation effects lead many biochemists and biophysicists into computational chemistry. Theoretical chemists probably can still be called theoretical chemists, unless they always did a lot of computer work in the past (e.g., the ab initio-ists), in which case they are now called computational chemists. And all the people who develop the software packages for molecular modeling are computational chemists. These people build in the necessary theoretical chemistry so that a nonspecialist can use the programs. 

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