Prediction method for protoporphyrinogen oxidase (ppo) inhibitor
AssigneePan Advanced Business Research, LLC
InventorHirokazu OSABE
Life of this patent
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Abstract
The present invention provides a technology that objectively and accurately predicts a degree of a PPO inhibitor using LUMO distribution as a “molecular descriptor” and a technology for selecting a PPO inhibitor based on the predicted degree of the PPO inhibitor. Provided are to predict PPO inhibitory activity based on a correlation between LUMO distribution and PPO inhibitory activity for each compound; to predict a degree of PPO inhibitory activity based on a correlation between a variation difference in PPO inhibitory activity and the degree of the PPO inhibitory activity between different plant species; and a method for selecting a PPO inhibitor, using the predicted PPO inhibitory activity as an index.
Claims11
A prediction method for a PPO inhibitor, comprising:
- creating a first regression equation based on a correlation between a LUMO distribution as a “molecular descriptor” and a PPO inhibitory activity for each compound having PPO inhibitory activity on one plant species, substituting the LUMO distribution as the “molecular descriptor” of a PPO inhibitor to be predicted into the first regression equation, and predicting a inhibitory activity of the PPO inhibitor to be predicted on the one plant species, wherein
- the LUMO distribution as the “molecular descriptor” indicates, in a stepwise manner, a degree of disappearance of the LUMO distribution of a conformation of a two-molecule complex of oxidized FAD and the PPO inhibitor to be predicted, compared to the LUMO distribution of oxidized FAD alone.
A prediction method for a PPO inhibitor, comprising:
- creating a second regression equation in which a correlation between PPO inhibitory activities and a LUMO distribution as a “molecular descriptor” between different plant species is indicated with a dummy variable that represents a variation difference in PPO inhibitory activities between the different plant species to be constant, and predicting a degree of difference of PPO inhibitory activities between the different plant species according to the variation difference in the created second regression equation, wherein
- the LUMO distribution as the “molecular descriptor” indicates, in a stepwise manner, a degree of disappearance of the LUMO distribution of a conformation of a two-molecule complex of oxidized FAD and the PPO inhibitor, compared to the LUMO distribution of oxidized FAD alone.
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Dependencies are inferred from the claim text.