In silico Prediction of Inhibitory Constant of Thrombin Inhibitors Using Machine Learning.

Journal: Combinatorial chemistry & high throughput screening
Published Date: Jan 1, 2018

Abstract

BACKGROUND: Thrombin is the central protease of the vertebrate blood coagulation cascade, which is closely related to cardiovascular diseases. The inhibitory constant Ki is the most significant property of thrombin inhibitors.

Authors

  • Junnan Zhao
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Lu Zhu
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Weineng Zhou
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Lingfeng Yin
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Yuchen Wang
    College of Management, University of Massachusetts Boston, Boston, MA, USA.
  • Yuanrong Fan
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Yadong Chen
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.
  • Haichun Liu
    Laboratory of Molecular Design and Drug Discovery, School of Science, China; Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198 Jiangsu, China.

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