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公开(公告)号：US20210202048A1
公开(公告)日：2021-07-01
申请号：US17192530
申请日：2021-03-04
Applicant: FUJIFILM Corporation
Inventor： Jun NAKABAYASHI
Abstract: The present invention provides a method for generating a compound structure, a program for generating a compound structure, and a device for generating a compound structure, which are capable of acquiring a modified compound structure having synthetic aptitude. The method for generating a compound structure includes: (A) a step of preparing a standard compound database for evaluating a synthetic aptitude, and a compound structure; (B) a step of selecting any one of an addition of an atom or an atomic group to the compound structure, or a deletion of an atom or an atomic group from the compound structure; (C) a step of, in a case of selecting the addition of an atom or an atomic group to the compound structure, bonding a new atom or a new atomic group to an atom selected from atoms included in the compound structure, or in a case of selecting the deletion an atom or an atomic group from the compound structure, deleting an selected atom or atomic group from the atoms included in the compound structure, thereby obtaining a modified compound structure; (D) a step of determining a synthetic aptitude of the modified compound structure based on information of the compound database; (E) a step of, in a case where the modified compound structure has the synthetic aptitude, probabilistically accepting the modification, or in a case where the modified compound structure does not have the synthetic aptitude, probabilistically rejecting the modification; and (F) a step of repeating the steps (B) to (E) until the compound structure which has undergone the step (E) satisfies a termination condition.
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公开(公告)号：US20230238084A1
公开(公告)日：2023-07-27
申请号：US18192001
申请日：2023-03-29
Applicant: FUJIFILM Corporation
Inventor： Kyosuke TSUMURA , Hiroshi YAMASHITA , Jun NAKABAYASHI
Abstract: According to one embodiment of the present invention, provided are a feature quantity calculating method which enables calculation of a feature quantity accurately showing chemical properties of a target structure, a screening method which enables efficient screening of a pharmaceutical candidate compound using a feature quantity, and a compound creating method which enable efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. In one aspect of the present invention, the feature quantity calculating method is a method including a target structure designating step of designating a target structure formed of a plurality of unit structures having chemical properties, a three-dimensional structure acquiring step of acquiring a three-dimensional structure from the plurality of unit structures for the target structure, and a probe feature quantity calculating step of calculating a feature quantity showing a cross-sectional area of one or more kinds of probes for the target structure, in which the probe is a structure in which a plurality of points having a real electric charge and generating a van der Waals force are disposed to be separated from each other.
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公开(公告)号：US20210193272A1
公开(公告)日：2021-06-24
申请号：US17192484
申请日：2021-03-04
Applicant: FUJIFILM Corporation
Inventor： Jun NAKABAYASHI , Daisuke TERADA
IPC: G16C20/30
Abstract: The present invention provides a method for evaluating a synthetic aptitude of a compound, a program for evaluating a synthetic aptitude of a compound, and a device for evaluating a synthetic aptitude of a compound, which evaluate a synthetic aptitude of a compound generated and/or modified on a computer. The present invention relates to a method for evaluating a synthetic aptitude of a compound, the method including a step of selecting a compound database storing a plurality of reference compounds, a step of deciding a structure of a compound to be evaluated for the synthetic aptitude, a step of extracting a reference atomic arrangement from a structure of the reference compound stored in the compound database and obtaining a reference appearance frequency of the reference atomic arrangement, a step of extracting an atomic arrangement from the structure of the compound and obtaining an appearance frequency of the atomic arrangement, and a step of evaluating the synthetic aptitude based on the number of bonds included in the atomic arrangement of the compound and the appearance frequency of the reference atomic arrangement corresponding to the atomic arrangement; a program to execute the method; and a device to execute the method.
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公开(公告)号：US20220068441A1
公开(公告)日：2022-03-03
申请号：US17484047
申请日：2021-09-24
Applicant: FUJIFILM Corporation
Inventor： Kyosuke TSUMURA , Shino OHIRA , Jun NAKABAYASHI , Mizuki TAKEI
Abstract: Provided are a feature quantity calculating method, a feature quantity calculating program, and a feature quantity calculating device which enable calculation of a feature quantity accurately showing chemical properties of a target structure, a screening method, a screening program, and a screening device which enable efficient screening of a pharmaceutical candidate compound using a feature quantity, and a compound creating method, a compound creating program, and a compound creating device which enable efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. Since the chemical properties of target structures are exhibited as the result of an interaction between the target structure and probes in the periphery thereof, the fact that the degree of accumulation of the probes is similar between target structures indicates that the chemical properties of the target structures are similar. Therefore, the feature quantity accurately showing the chemical properties of the target structure can be calculated using the feature quantity calculating method according to one aspect of the present invention.
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公开(公告)号：US20210193274A1
公开(公告)日：2021-06-24
申请号：US17192034
申请日：2021-03-04
Applicant: FUJIFILM Corporation
Inventor： Jun NAKABAYASHI
Abstract: An object of the present invention is to provide a method for searching a compound, a program for searching a compound, a recording medium, and a device for searching a compound, which are capable of efficiently searching a structure of a compound. In the method for searching a compound according to the first aspect, because of performing a first adoption process to determine based on whether or not a physical property value of a candidate structure approaches a target value of a physical property value due to a change in chemical structure, in a case where the candidate structure is not adopted as a result of the first adoption process, performing a second adoption process to determine based on whether or not a structural diversity increases, and in a case where the candidate structure is not adopted as a result of the first adoption process and the second adoption process, performing a rejection process to reject the change in chemical structure and return to the chemical structure before the change, it is possible to improve the structural diversity to promote escape from local minimum, and efficiently search for the structure of the compound having a desired physical property value (target value).
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Patent Agency Ranking
6.发明申请RESIN COMPOSITION, FILM, POLARIZING PLATE PROTECTIVE FILM, POLARIZING PLATE, LIQUID CRYSTAL DISPLAY DEVICE, AND BIS TYPE ALICYCLIC CARDO PHENOL COMPOUND 有权树脂组合物，膜，极化板保护膜，极化板，液晶显示装置和双相类型的ALICYCLIC CAROO酚化合物公开(公告)号：US20160090467A1
公开(公告)日：2016-03-31
申请号：US14867441
申请日：2015-09-28
Applicant: FUJIFILM Corporation
Inventor： Yutaka NOZOE , Shusuke ARITA , Jun NAKABAYASHI
IPC: C08K5/13 , G02F1/1335 , G02B1/14 , C07C39/17 , C07C43/196
CPC classification number: C08K5/13 , C07C39/17 , C07C2601/08 , C07C2601/14 , G02B1/14 , G02F1/133528 , Y10T428/10 , Y10T428/1059 , Y10T428/1077
Abstract: A resin of the present disclosure includes a resin and a compound represented by General Formula I below. wherein each of R1, R2, R3, R4, R5, R6, R7 and R8 represents a hydrogen atom, a halogen atom, a hydroxyl group, or an aliphatic hydrocarbon group having a carbon number within a range from 1 to 8, and X represents a divalent linking group constituted by at least one species selected from among a single bond, an ether bond, and an alkylene group having a carbon number within a range from 1 to 15.
Abstract translation: 本公开的树脂包括树脂和由下式通式I表示的化合物。 其中R 1，R 2，R 3，R 4，R 5，R 6，R 7和R 8各自表示氢原子，卤素原子，羟基或碳原子数为1〜8的脂肪族烃基，X 表示由选自单键，醚键和碳数为1至15的亚烷基中的至少一种构成的二价连接基团。
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公开(公告)号：US20220028499A1
公开(公告)日：2022-01-27
申请号：US17497349
申请日：2021-10-08
Applicant: FUJIFILM Corporation
Inventor： Kyosuke TSUMURA , Jun NAKABAYASHI , Shino OHIRA
Abstract: An object of the present invention is to provide a method, a program, and a device which enable calculation of a feature quantity accurately indicating chemical properties of a target structure. Further, another object of the present invention is to provide a method and a program which enable efficient screening of a pharmaceutical candidate compound using a feature quantity. Further, still another object of the present invention is to provide a method which enables efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. In a case where target structures have a similarity in the degree of accumulation of probes, this indicates that the target structures have similar chemical properties. That is, target structures having similar feature quantities calculated according to the first aspect exhibit similar chemical properties. Therefore, according to the first aspect, the feature quantity accurately showing the chemical properties of a target structure can be calculated.
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公开(公告)号：US20210141859A1
公开(公告)日：2021-05-13
申请号：US17106829
申请日：2020-11-30
Applicant: FUJIFILM Corporation
Inventor： Jun NAKABAYASHI , Shino OHIRA , Kyosuke TSUMURA
Abstract: An object of the present invention is to provide a data processing device, a data processing method, a data processing program, and a non-transitory recording medium capable of appropriately classifying a plurality of pieces of high-dimensional data. In a data processing device according to a first aspect, similarity between pieces of reference data (data allocated to each lattice point) is regarded as an inter-lattice-point distance without assuming a special shape in a lattice point space. Thus, since one lattice point is coupled to all other lattice points (at the inter-lattice-point distance corresponding to the similarity between the pieces of reference data) and there is no “lattice point that is distant geometrically”, information on input data can be reflected on all the lattice points, and the lattice points of substantially the same reference data do not appear at separated locations in the lattice point space. As described above, according to the data processing device of the first aspect, it is possible to appropriately classify the plurality of pieces of high-dimensional data.
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公开(公告)号：US20210090685A1
公开(公告)日：2021-03-25
申请号：US16952210
申请日：2020-11-19
Applicant: FUJIFILM Corporation
Inventor： Jun NAKABAYASHI , Shino OHIRA , Kyosuke TSUMURA
Abstract: Provided are a method for searching for a molecular stable structure, a program for searching for a molecular stable structure, and a device for searching for a molecular stable structure, which are capable of acquiring a stable structure and various locally stable structures from a structural formula of a compound in a short time and with high accuracy. A three-dimensional structure is generated from the structural formula of the compound, and a locally stable structure is obtained from the three-dimensional structure. A one-dimensional or multidimensional energy distribution function for one or a plurality of internal coordinates and a probability distribution function of increasing a probability of low-energy internal coordinates are calculated from internal coordinates and an energy value of the locally stable structure. The method for searching for a molecular stable structure repeats the following processes: generating a three-dimensional structure based on the calculated probability distribution function; acquiring a locally stable structure; reflecting internal coordinates and an energy value of the obtained locally stable structure on the energy distribution function and the probability distribution function; and acquiring the locally stable structure, thereby obtaining a plurality of the locally stable structures and a structure with lowest energy. The program and the device for searching for a molecular stable structure execute the method.
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公开(公告)号：US20200243166A1
公开(公告)日：2020-07-30
申请号：US16850838
申请日：2020-04-16
Applicant: FUJIFILM Corporation
Inventor： Kyosuke TSUMURA , Shino OHIRA , Jun NAKABAYASHI , Mizuki TAKEI
Abstract: Provided are a feature quantity calculating method, a feature quantity calculating program, and a feature quantity calculating device which enable calculation of a feature quantity accurately showing chemical properties of a target structure, a screening method, a screening program, and a screening device which enable efficient screening of a pharmaceutical candidate compound using a feature quantity, and a compound creating method, a compound creating program, and a compound creating device which enable efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. Since the chemical properties of the target structures are exhibited as the result of an interaction between the target structure and a probe in the periphery thereof, the fact that the degree of accumulation (feature quantity) of probes is similar between target structures indicates that the chemical properties of the target structures are similar. Therefore, the feature quantity accurately showing the chemical properties of the target structure can be calculated using the feature quantity calculating method according to one aspect of the present invention.
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