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Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening.

Jui-Hua HsiehShuangye YinXiang S. WangShubin LiuNikolay V. DokholyanAlexander Tropsha
Published in: J. Chem. Inf. Model. (2012)
Keyphrases
  • virtual screening
  • force field
  • scoring function
  • scoring functions
  • drug discovery
  • active learning