|
|
|
|
|
|
|
20 computational specialists, chemists or biochemists that spend their time with computational methods and little to no time in the laboratory. Few reasonably sized companies have less than 35 specialists per site. Often this breaks down to 1 computational specialist per 1520 medicinal chemists (not including the also requisite number of biologists and biochemists). Most of these are heavily utilized. Some advocate use of computational chemistry by nonspecialists. Computational chemistry software is readily available and much of it is easy for a beginner to at least start to use. However, the techniques are involved enough that should a novice want much depth or accuracy, he/she will have to spend a substantial amount of time learning the science and the methods. Many experimentalists have become excellent CADD practitioners. However, this is at the expense of their laboratory work and the time and effort spent in learning new fields. |
|
|
|
|
|
|
|
|
Ideally, two factors determine the size of a group: the number of projects (related to number of chemists and biochemists) and the expertise required by the projects. It is not unreasonable to suggest that as a rough estimate a company could use one computational specialist per major focus; although because the expertise required by a project will change with time, a single individual might not necessarily be committed to solely to one project. |
|
|
|
|
|
|
|
|
A critical mass of specialists is also important. Different skills are required at different times and the core disciplines of SAR, protein structure, molecular modeling, and quantum chemistry should be present. Many different computer programs are used in CADD and it is not unreasonable that one individual will be an expert in only a few of these. Further, the volume of software makes systems and software administration and maintenance time consuming and involved for a small group. Many departments have dedicated systems support groups. Further, as mentioned above, a unique problem often requires unique software and programming specialists can streamline an effort. The computational specialist in a one- or two-person group faces a substantial challenge. However, a small, highly focused company might not require all areas of expertise or a large amount of software. For example, a biotech company concerned with only a few related protein or peptide products will require someone skilled in protein structure/chemistry and perhaps molecular simulations but not necessarily an expert in chemical databases or quantum chemistry. The software required will scale similarly. |
|
|
|
|
|
|
|
|
Chemical software can be a considerable expense not only in its initial purchase but in yearly maintenance and upgrade fees. As mentioned, the many different fields that constitute CADD require different software. A number of protein analysis, quantum chemical, SAR, and modeling packages might be necessary. |
|
|
|
|
|