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Why multiple scoring functions can improve docking performance

Why multiple scoring functions can improve docking performance Testing hypotheses for rescoring success Noel O’Boyle , John Liebeschuetz, Jason Cole CCDC. Docking. Rescoring. Protein structure. Molecular library. Docking with Scoring Function A. Poses and associated scores.

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Why multiple scoring functions can improve docking performance

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

  2. Docking Rescoring Protein structure Molecular library Docking with Scoring Function A Poses and associated scores Rescoring with Scoring Function B Same poses but with new scores

  3. 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. 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. 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. 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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