1 / 6

Why multiple scoring functions can improve docking performance Testing hypotheses for rescoring success Noel O’Boyle , J

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.

vail
Télécharger la présentation

Why multiple scoring functions can improve docking performance Testing hypotheses for rescoring success Noel O’Boyle , J

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related