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Title:
METHOD AND DEVICE FOR COMPUTING STABLE BINDING STRUCTURE AND PROGRAM
Document Type and Number:
WIPO Patent Application WO/2019/130529
Kind Code:
A1
Abstract:
A method for computing a stable binding structure for a target molecule and a drug candidate molecule, said method involving using metadynamics to search for a stable binding structure for a target molecule and a drug candidate molecule having a heterocycle such that, with respect to the target molecule and the structure space in which the drug candidate molecule is disposed on a binding site of the target molecule, a dihedral angle formed by a plane X formed by point A1, point A2, and point A3 and a plane Y formed by point A1, point A2, and point A4 is employed as a collective variable, where point A1 is a point determined using a region in which a heterocycle may be present among surfaces of the binding site of the target molecule, point A2 is a point representing the heterocycle, point A3 is a point representing the binding site, and point A4 is a point representing the drug candidate molecule.

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Inventors:
TANIDA YOSHIAKI (JP)
Application Number:
PCT/JP2017/047161
Publication Date:
July 04, 2019
Filing Date:
December 28, 2017
Export Citation:
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Assignee:
FUJITSU LTD (JP)
International Classes:
C40B50/02
Domestic Patent References:
WO2016072027A12016-05-12
Other References:
JAMES MCCARTY; MICHELE PARRINELLO: "A variational conformational dynamics approach to the selection of collective variables in metadynamics", ARXIV.ORG, 8 December 2017 (2017-12-08), XP080759655
A.C. ANDERSON: "The Process of Structure- Based Drug Design", CHEMISTRY & BIOLOGY, vol. 10, 2003, pages 787, XP055080025, DOI: 10.1016/j.chembiol.2003.09.002
FRANCESCO LUIGI GERVASIOALESSANDRO LAIOMICHELE PARRINELLO, J. AM. CHEM. SOC., vol. 127, 2005, pages 2600 - 2607
See also references of EP 3734603A4
Attorney, Agent or Firm:
HIROTA, Koichi (JP)
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