The paradigm of Component-Based Software Engineering aims to develop software by assembling and deploying reusable units, called software components. This approach tries to improve the flexibility, re-usability and maintainability of applications, and helps develop complex and distributed applications deployed on a wide range of platforms, by plugging commercial off-the-shelf components, rather than building them from scratch. In this context, the selection step is very important. It consists of searching and selecting appropriate software components from a set of candidate components in order to satisfy the developer-specific requirements. In the selection process, both functional and non-functional requirements are generally considered. In this study, the authors propose a method enabling quality evaluation of software component assembly. This method allows us to choose the best composition in term of quality.

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In this paper, we present a molecular docking method to predict the optimal binding pose of a flexible ligand in a flexible protein-binding pocket. A tabu-simplex optimisation is used: the best tabu solutions are refined using the Nelder-Mead Simplex optimisation. Most docking methods use scoring functions to approximate the binding affinity between two molecular partners. In our application, the intra-molecular and inter-molecular energies are calculated explicitly from a classical molecular mechanics model, which includes polarisation terms. The variables of our optimisation problem are the ligand positions (Euler angles + translation vector), the ligand and the protein side chains dihedral angles instead of the Cartesian coordinates in order to reduce the problem dimensionality. While the genetic optimisation for ligand docking (GOLD) software is usually considered as a standard in molecular docking, our docking approach is illustrated on four protein/ligand complexes for which GOLD failed, suggesting that the proposed method is promising.