What About the Interface

A consideration of de novo design program interfaces has two aspects the interface with the user and the interface between the de novo design program and other modeling tools used in the drug discovery process. We shall look at each of these in turn. 

As with most computer programs, two possible modes of operation for de novo design programs exist  

On balance then, the ideal for a de novo design program would be to have both batch and interact ve/graphical modes of operation possible. Such a combination would provide for great flexibility both in terms of the manner of operation of the program and terms of novices, as well as experienced users, running it. If only one type of interface is implemented, careful thought should 

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