Bioinformatics Based Ligand-Docking and in-Silico Screening(Communications to the Editor)

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概要

• 論文の詳細を見る

• We report a novel method, ChooseLD (CHOOse biological information Semi-Empirically on the Ligand Docking), which uses simulated annealing (SA) based on bioinformatics for protein-ligand flexible docking. The fingerprint alignment score (FPAScore) value is used to determine the docking conformation of the ligand. This method includes the matching of chemical descriptors such as fingerprints (FPs) and the root mean square deviation (rmsd) calculation of the coordinates of atoms of the chemical descriptors. Here, the FPAScore optimization for the translation and rotation of a rigid body is performed using the Metropolis Monte Carlo method. Our ChooseLD method will find wide application in the field of biochemistry and medicine to improve the search for new drugs targeting various proteins implicated in diseases.

• 公益社団法人日本薬学会の論文
• 2008-05-01

著者

• Kanou Kazuhiko

  School of Pharmacy, Kitasato University

• Terashi Genki

  School of Pharmacy, Kitasato University

• Umeyama Hideaki

  School of Pharmacy, Kitasato University

• Takeda-Shitaka Mayuko

  School of Pharmacy, Kitasato University

• Takeda‐shitaka M

  School Of Pharmaceutical Sciences Kitasato University

• Takeda-shitaka Mayuko

  Riken Systems And Structural Biology Center

• Takeda-shitaka Mayuko

  School Of Pharmaceutical Sciences Kitasato University

• Takeda-shitaka Mayuko

  School Of Pharmacy Kitasato University

• TAKAYA Daisuke

  School of Pharmaceutical Sciences, Kitasato University

• IWADATE Mitsuo

  School of Pharmaceutical Sciences, Kitasato University

• Kamiya Kohei

  Dep. Of Pharmacognosy And Natural Product Chemistry Fac. Of Pharmaceutical Sciences Kobe Gakuin Univ

• Kamiya Kohei

  Department Of Pharmacognosy And Natural Product Chemistry Faculty Of Pharmaceutical Sciences Kobe Ga

• Takaya Daisuke

  School Of Pharmacy Kitasato University

• Kamiya Kohei

  Dep. Of Pharmacognosy And Natural Product Chemistry School Of Pharmaceutical Sciences Kobe Gakuin Un

• Umeyama Hideaki

  Dep. Of Biomolecular Design School Of Pharmaceutical Sciences Kitasato Univ.

• Umeyama Hideaki

  School Of Pharmaceutical Sciences Kitasato University

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