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Www.ccdc.cam.ac.uk Why multiple scoring functions can improve docking performance Testing hypotheses for rescoring success Noel O’Boyle, John Liebeschuetz,

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1 www.ccdc.cam.ac.uk Why multiple scoring functions can improve docking performance Testing hypotheses for rescoring success Noel O’Boyle, John Liebeschuetz, Jason Cole CCDC

2 www.ccdc.cam.ac.uk Rescoring Docking with Scoring Function A Poses and associated scores Same poses but with new scores Rescoring with Scoring Function B Protein structureMolecular library Docking

3 www.ccdc.cam.ac.uk How can rescoring improve virtual screening results? Hypothesis 1: Consensus effect –Elimination of false positives –Poses need to score highly according to two scoring functions

4 www.ccdc.cam.ac.uk How can rescoring improve virtual screening results? Hypothesis 1: Consensus effect –Elimination of false positives –Poses need to score highly according to two scoring functions Hypothesis 2: Complementary scoring functions –The docking function is good at relative ranking of poses of the same molecule –The rescoring function is good at relative ranking of different molecules

5 www.ccdc.cam.ac.uk How can rescoring improve virtual screening results? Hypothesis 1: Consensus effect –Elimination of false positives –Poses need to score highly according to two scoring functions Hypothesis 2: Complementary scoring functions –The docking function is good at relative ranking of poses of the same molecule –The rescoring function is good at relative ranking of different molecules Can be tested using GOLD – ASP, ChemScore, GoldScore (and now ChemPLP)

6 www.ccdc.cam.ac.uk Why multiple scoring functions can improve docking performance Testing hypotheses for rescoring success Noel O’Boyle, John Liebeschuetz, Jason Cole CCDC

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