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Why Are Scoring Functions Needed

In practice, it may be difficult to operate such a filtering procedure because  [Pg.84]

Some solutions may form good interactions with some regions of the active site but interact poorly in other regions these structures may be worthy of further study even though they have comparatively poor scores. [Pg.84]

The criteria used to assess the quality of the solutions may be poorly evaluated or inappropriate. In particular, it may be difficult to account for the complex interplay between a large number of subtle factors contributing to a good solution. [Pg.84]

Nevertheless, the concept of filtering solutions is essential when the number of solutions is very large. The process of filtering solutions will be considered in more detail in a later section here we emphasize the actual criteria used to perform the filtering. [Pg.84]

Geometric/chemical constraints derived [Building procedure  [Pg.85]


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