One of the goals of computational chemistry is the automated de novo design of bioactive molecules. Despite significant progress in computational approaches to ligand design and efficient evaluation of binding energy, novel procedures for ligand design are required. Evolutionary computation provides a new approach to this design issue. A reliable framework for obtaining ligands via evolutionary...

In this article, we discuss what we mean by 'design' and contrast this with the application of computational methods in drug discovery. We suggest that the predictivity of the computational models currently applied in drug discovery is not yet sufficient to permit a true design paradigm, as demonstrated by the large number of compounds that must currently be synthesised and tested to identify a...

often in modeling the engineering optimization design problems, the value of objective function(s) is not clearly defined in terms of design variables. instead it is obtained by some numerical analysis such as fe structural analysis, fluid mechanic analysis, and thermodynamic analysis, etc. yet, the numerical analyses are considerably time consuming to obtain the final value of objective functi...