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Molecular selectivity profile

Fig. 2. The molecular weight profile of the library designed using SELECT (LIB) is shown together with the profile of molecular weights in WDI. Fig. 2. The molecular weight profile of the library designed using SELECT (LIB) is shown together with the profile of molecular weights in WDI.
Fig. 3. A family of libraries (shown by the crosses) is found when optimizing molecular weight profile simultaneously with cell-based diversity when using the MoSELECT program. The single SELECT solution is shown by the solid diamond. Fig. 3. A family of libraries (shown by the crosses) is found when optimizing molecular weight profile simultaneously with cell-based diversity when using the MoSELECT program. The single SELECT solution is shown by the solid diamond.
The relationship between molecular weight profile and diversity was then explored using the MOGA approach implemented in MoSELECT. The result was a total of 11 different libraries with each library representing a different tradeoff between the objectives, as shown by the crosses in Fig. 3. The most druglike library (the library with the best molecular weight profile) is the least diverse (169 cells occupied), whereas the most diverse library (282 cells occupied) has the least drug-like profile. The SELECT solution found previously is shown by the solid diamond. [Pg.347]

Biochemical Support for interaction with molecular target (SAR due to desired mechanism) Selectivity profile established... [Pg.99]

Figure 46b and c provide an overview of the observed evolution of the molecular concentration (integrated in the x direction) during molecular uptake, namely the evolution over the total y-z plane (c) as well as, for clarity, selected profiles in the z direction (b) and / direction (d) [88,90]. These latter two sets of profiles help us to understand that the time dependence of the observed integral concentrations may be easily explained by assuming a two-stage process, namely a first fast one during which the rooflike... [Pg.186]


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