CINF 65 |
| The question has often been asked of late whether structure-based virtual screening is inherently superior to ligand-based screening or vice versa. A little reflection shows that the distinction between the two approaches is largely an artificial one, particularly when 3D QSAR methods are being compared to docking with adaptive scoring functions. Both areas have a marked proclivity for producing misleading statistics, especially where "performance" is concerned, but they have other things in common as well. The underlying similarities and differences will be discussed, along with recommendations for minimizing the problems encountered in applying either prospectively, where the distinction between "empirical" approaches and those based on "first-principles" is probably more important. |
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Adaptive Scoring Functions
8:30 AM-11:45 AM, Wednesday, March 25, 2009 Salt Palace Convention Center -- 254 A, Oral
Division of Chemical Information |