Previous studies of the analysis of molecular matched pairs (MMPs) have often assumed that the effect of a substructural transformation on a molecular property is independent of the context (i.e., the local structural environment in which that transformation occurs). Experiments with large sets of hERG, solubility, and lipophilicity data demonstrate that the inclusion of contextual information can enhance the predictive power of MMP analyses, with significant trends (both positive and negative) being identified that are not apparent when using conventional, context-independent approaches.
The execution process of a evolutionary algorithm typically involves some trial-and-error. This is due to the difficulty in setting the initial parameters of the algorithm -especially when little is known about the problem domain. This problem is magnified when applied to many-objective optimisation, as care is needed to ensure that the final population of candidate solutions is representative of the trade-off surface. We propose a computational steering system that allows the engineer to interact with the optimisation routine during execution. This interaction can be as simple as monitoring the values of some parameters during the execution process, or could involve altering those parameters to influence the quality of the solutions produced by the optimisation process. The implementation of this steering system should provide the ability to tailor the client to the hardware available, for example providing a lightweight steering and visualisation client for use on a PDA.
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