Bioorganic & Medicinal Chemistry Letters 2005-09-15

Modeling K(m) values using electrotopological state: substrates for cytochrome P450 3A4-mediated metabolism.

Yong-Hua Wang, Yan Li, Yan-Hong Li, Sheng-Li Yang, Ling Yang

文献索引：Bioorg. Med. Chem. Lett. 15 , 4076-84, (2005)

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摘要

In order to determine K(m) values of substrates for CYP3A4-mediated metabolism, an in silico model has been developed in the present work. Using electrotopological state (E-state) indices, together with Bayesian-regularized neural network (BRNN), we have described an in silico method to model log(1/K(m)) values of various substrates. The relative importance of the E-state indices is analyzed by principal component analysis. By using an additional external test set, which is independent of the training set, the robustness and predictivity of the model are also validated.

相关化合物

  • 7-乙氧基香豆素
  • 红霉素
  • 千里光宁
  • 环孢霉素A
  • 一溴二氯甲烷标准溶...
  • 特非那定
  • 秋水仙碱
  • 氢化可的松
  • 4,4'-二氨基二苯砜
  • 卡马西平

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