Title:
METHOD FOR ASSESSING SYNTHESIS SUITABILITY OF COMPOUND, PROGRAM FOR ASSESSING SYNTHESIS SUITABILITY OF COMPOUND, AND APPARATUS FOR ASSESSING SYNTHESIS SUITABILITY OF COMPOUND
Document Type and Number:
WIPO Patent Application WO/2020/054839
Kind Code:
A1
Abstract:
Provided are a method, a program, and an apparatus for assessing synthesis suitability of a compound that is generated and/or modified on a computer. This method for assessing synthesis suitability of a compound comprises a step for selecting a compound database having a plurality of basic compounds recorded therein, a step for determining the structure of a compound to be assessed, a step for extracting a basic atomic arrangement from structures of basic compounds recorded in the compound database and deriving a basic appearance frequency of the basic atomic arrangement, a step for extracting an atomic arrangement from the structure of the compound and deriving an appearance frequency of said atomic arrangement, and a step for assessing synthesis suitability on the basis of the number of bonds contained in the atomic arrangement of the compound and the appearance frequency of the basic atomic arrangement corresponding to the atomic arrangement. This program and this apparatus are for implementing said method.
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Inventors:
NAKABAYASHI JUN (JP)
TERADA DAISUKE (JP)
TERADA DAISUKE (JP)
Application Number:
PCT/JP2019/036072
Publication Date:
March 19, 2020
Filing Date:
September 13, 2019
Export Citation:
Assignee:
FUJIFILM CORP (JP)
International Classes:
G16C20/64
Other References:
RYUJI TANIMURA: "De novo drug design that approached the stage of maturation", CICSJ BULLETIN, vol. 28, no. 3, 25 November 2019 (2019-11-25), pages 57 - 61, XP055693471, DOI: 10.11546/cicsj.28.57
HISAKI IKEBATA ET AL., BAYESIAN MOLECULAR DESIGN WITH A CHEMICAL LANGUAGE, 23 July 2018 (2018-07-23), Retrieved from the Internet
PETER ERTLANSGAR SCHUFFENHAUER: "Estimation of synthetic Accessibility score of drug-like molecules based on molecular complexity and fragment contributions", JOURNAL OF CHEMINFOMATICS, vol. 1, 23 July 2018 (2018-07-23), pages 8, Retrieved from the Internet
See also references of EP 3852113A4
HISAKI IKEBATA ET AL., BAYESIAN MOLECULAR DESIGN WITH A CHEMICAL LANGUAGE, 23 July 2018 (2018-07-23), Retrieved from the Internet
PETER ERTLANSGAR SCHUFFENHAUER: "Estimation of synthetic Accessibility score of drug-like molecules based on molecular complexity and fragment contributions", JOURNAL OF CHEMINFOMATICS, vol. 1, 23 July 2018 (2018-07-23), pages 8, Retrieved from the Internet
See also references of EP 3852113A4
Attorney, Agent or Firm:
MATSUURA, Kenzo (JP)
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