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작성일 : 13-10-29 10:04
[Software] [Tripos] 2013년 10월 17일 (목) WebEx: Surflex-QMOD, Physically Meaningful Ligand-Based QSAR
 글쓴이 : 티앤제이테크 (175.♡.97.94)
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   http://www.certara.com/products/molmod/surflex/surflex-qmod [1885]
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Surflex-QMOD

Quantitative predictions based on physically realistic and interpretable models

Surflex-QMOD addresses the physical linkage between a model for predicting ligand affinity and molecular binding modes. As a result, Surflex-QMOD provides more than a mathematical model for numerical predictions of binding affinities but also provides a physically interpretable model of the protein binding pocket and ligand poses that explain the physical properties responsible for ligand binding.  By design, this enables one to make a direct correspondence between the physical process of protein-ligand binding and the act of prediction.
With Surflex-QMOD, discovery scientists can:
  • Make quantitative predictions of a drug candidate's affinity for its target
  • Assess the confidence of quantitative predictions
  • Quantify the novelty of drug candidate molecules
  • Leverage SAR from one chemotype to make accurate predictions for novel chemotypes.
  • Combine SAR information from multiple chemotypes into a single model.
Using ligand SAR data, Surflex-QMOD constructs a physically realistic model of a binding pocket and the biologically relevant poses of the ligands.  Although protein structural information is not required  for constructing accurate Surflex-QMOD models, this data can be combined with ligand SAR data to improve both model accuracy and applicability.  Surflex-QMOD provides a powerful bridge that allows you to integrate ligand SAR information and receptor structure information to generate physically consistent and highly predictive models.  Surflex-QMOD has demonstrated predictive accuracy on a broad domain of therapeutically relevant targets such on enzymes, G-protein coupled receptors, and ligand-gated ion channels.