CELLMED (셀메드)

Cellmed Orthocellular Medicine and Pharmaceutical Association (셀메드 세포교정의약학회)
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In silico target identification of biologically active compounds using an inverse docking simulation

  • Choi, Youngjin (BioChip Research Center and Inflammatory Disease Research Center, Hoseo University)
  • Received : 2013.03.26
  • Accepted : 2013.05.13
  • Published : 2013.05.31
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Abstract

Identification of target protein is an important procedure in the course of drug discovery. Because of complexity, action mechanisms of herbal medicine are rather obscure, unlike small-molecular drugs. Inverse docking simulation is a reverse use of molecular docking involving multiple target searches for known chemical structure. This methodology can be applied in the field of target fishing and toxicity prediction for herbal compounds as well as known drug molecules. The aim of this review is to introduce a series of in silico works for predicting potential drug targets and side-effects based on inverse docking simulations.

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References

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