Application of Scoring Functions in Virtual Screening

As discussed in the introductory sections, the goal of virtual screening is to use computational tools together with the known 3D structure of the target to select a subset of compounds from chemical libraries for synthesis and 

Seeding experiments allow for comparisons of different scoring functions with respect to their performance for different targets. Seeding experiments 

It is of central importance in virtual screening to achieve a balanced description of hydrogen bonding and hydrophobic contributions to the score in order to avoid a bias toward either highly polar or completely hydrophobic molecules. Empirical scoring functions have the advantage that they can be quickly reparameterized to achieve such a balance, whereas such an adjustment is impossible with knowledge-based functions. Because this is such an important topic, we will illuminate it with a number of examples. 

To overcome the limitations of known DNA gyrase inhibitors, a new drug discovery project was inititated at Roche. Searching for novel inhibitors by screening the Roche compound library provided no suitable lead structures. 

there is every reason to believe that the value of structure-based approaches will continue to grow and become even more embraced by the pharmaceutical, agricultural, and related industries than it now is. The development of improved scoring functions is certainly vital for their success. 

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Application of Scoring Functions in Virtual Screening and De Novo Design... 

M. Stahl. Modifications of the scoring function in FlexX for virtual screening applications. To appear in Perspectives in Drug Discovery and Design. 

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