Interactive Design

Finally, we mention the approach taken by Siepmann and Sprik, which is based on two- and three-body site-site interactions designed to reproduce the correct adsorption of the water molecule. Their model also... 

Figure 2 shows the marker by treatment interaction design discussed by Sargent et al. (18) and by Pusztai and Hess (19). Both marker positive and marker negative patients are randomized to the experimental treatment or control. The analysis plan either calls for separate evaluation of the treatment difference in the two-marker strata or for testing the hypothesis that the treatment effect is the same in both marker strata. 

The human-driven character of interactive design allows the use of (1) problem-specific subjective preferences, (2) informal, qualitatively stated scientific knowledge, (3) rapid evaluation of alternatives, and (4) evolutionary design of new molecules, starting from known and existing alternatives. It provides the designer with the following facilities ... 

The framework of interactive design is entirely built on the premise of additivity of group contributions for the estimation of physical properties. Let us look at some typical illustrations. Table XV shows the estimation of normal boiling points T, and normal melting points T , using Joback s group contribution techniques (Joback and Reid, 1987), along with the... 

Complex constraints on Ty, and are easily handled by the interactive design procedure. All that is required is to identify a feasible region or regions. The constraints need not be linear or convex. 

The dimensionality of the design space can become more than a mere complication. One estimation procedure for the liquid heat capacity requires seven fundamental physical properties. To interactively design for constraints on Cp would require a seven-dimensional physical property space to display each of the seven fundamental properties. 

Fig. 2. Interactive design approaches (a) evolutionary design of improved molecules (b) evolutionary tightening of design constraints.

Other groups to yield a feasible molecule. Figure 2b, on the other hand, shows how interactive design can be employed to tighten the specifications of a physical property constraint (e.g., by moving the location of a constraint see dashed-line constraint), requiring the evolution of the initial molecule to a new one (satisfying the new set of constraints). 

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