Molecule, design final evaluation

One important aspect of the project has been the writing of a general purpose computer program which will aid the laboratory chemist and will employ both the basic and more complex techniques for synthetic design as elucidated by this study. The program (hereafter also called LHASA) is intended to propose a variety of synthetic routes to whatever molecule it is given. The responsibility for final evaluation of the merit of the routes lies with the chemist. The program is to be an adjunct to the laboratory chemist as much as any analytical tool. 

Clearly, the muldphore method of drug design is an iterative process. It takes repeated rounds of re-evaluation and redesign before a final candidate drug molecule is developed. This iterative process has the following five steps ... 

The manipulation of each of these elements will influence the final product properties and can be used to customize the molecule to the requirements of the softener system. Typically, a combination of these elements can best satisfy the needs of the softener composition. This combination can be best optimized by the use of experimental design techniques where each of the elements can be varied independently but the influence of each on the other can be evaluated [43]. 

Within this class of complexes AH° varies within much broader limits than TAS . The average value of the TAS° terms equals —30.8 kJ/mol. The second subset (points designed by , Fig. 4) consists of charge-transfer complexes, for which AH and TAS were also determined experimentally. (TCNE. .. p-xylene, o-xylene, mesitylene, durene I2. .. dimethylsulfide, diethylsulfide, tetrahydro thiophene TCNE. .. benzene, toluene, naphthalene COfCN). .. furan, thiophene, tetrahydrothiophene, tetrahydrofuran, diethylether, diethylsulfide ). Finally, the third subset (points designed by O, Fig. 4) consist of seven hydrogen-bonded complexes and true vdW molecules for which AH and TAS were evaluated theoretically (cf. Table 8) and... 

For TRXRD measurements to be meaningful, special attention must be devoted to the questions posed, to the manner in which the experiments designed to answer these questions are performed, and to the proper choice of materials and complete documentation of experimental protocols and results. As an example, in the case of a T-jump experiment, documentation should include direction, rate and magnitude of the jump, initial and final temperatures, and the thermal history of the sample. Ideally, in-sample temperature should be recorded at or close to the interrogating X-ray beam throughout the course of the transition. The manner in which the characteristic transition time is determined must be adequately described and, where possible, an estimate made of the number of molecules transforming per unit of time and volume. A measure of the sensitivity of the detection system to the presence of intermediates or minor and disordered phases would enormously benefit data evaluation. 

---