Overview of De Novo Design Methods

Constraint definition Here the steric and/or chemical constraints of the design problem are delineated and supplied to the program in an appropriate form. In many cases these constraints will be derived from the active site (or, more generally, receptor site) rf the macromolecule of interest, but constraints derived from homology models, receptor models, - pharmacophore models, CoMFA models, or just a single molecule may also be used. 

Structure evaluation The generated structures are finally assessed and prioritized for further study. This usually involves initial computational verification and, ultimately, chemical synthesis for biological assay. 

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