Simulation guided inverse design for material formulations

    公开(公告)号:US11837333B1

    公开(公告)日:2023-12-05

    申请号:US18085336

    申请日:2022-12-20

    IPC分类号: G16C20/30 G16C20/70 G06N5/022

    CPC分类号: G16C20/30 G06N5/022 G16C20/70

    摘要: Methods include generating a hypothetical formulation library of chemical formulations, including generating hypothetical formulations by one or more of: (a) directed combinatorics including: selecting starter formulations from historical data; performing substitution of one or more formulation components in at least one component class; and assigning concentration ratios within ranges established by the historical data; and (2) constrained randomization including: preparing template formulations including one or more component classes based on historical data; performing randomized substitution of formulation components in each of the component classes of the template formulations; randomly assign concentration ratios to the formulation components within ranges established by one or more constraints to produce hypothetical formulations; create descriptors for the hypothetical formulations; compare descriptor outputs from the hypothetical formulations with the range of descriptor outputs from the historical data; and remove duplicate and outlier formulations; and collecting the hypothetical formulations into the hypothetical formulation library.

    METHOD, COMPUTER PROGRAM, VIDEO GAME AND SYSTEM FOR OPTIMIZING A MOLECULE FOR MEDICAL APPLICATIONS

    公开(公告)号:US20230368871A1

    公开(公告)日:2023-11-16

    申请号:US18091141

    申请日:2022-12-29

    摘要: The invention relates to a method, a computer program a system, a video game system and a video game for designing a molecule for medical applications by optimization of an associated drug score (101) of the molecule, comprising the steps of: a) providing a computer-readable representation of a selected molecule (100) and a drug score (101) associated to the selected molecule (100), b) determining (201) a first moiety (110) of the selected molecule (100) and a second moiety (120) of the selected molecule (100), wherein the selected molecule (100) consists of the first moiety (110) and second moiety (120), c) determining (202) a first moiety pharmacophore (130), wherein the first moiety (110) of the selected molecule (100) fits to the first moiety pharmacophore (130), d) providing (203) a graphical user interface (150), e) displaying (204) a graphical representation of a selected part (131) of the first moiety pharmacophore (130) on the graphical user interface (150), f) determining a starting point (160) on the graphical user interface (150) in relation to the graphical representation of the selected part (131) of the first moiety pharmacophore (130), g) from the starting point (160), arranging or rearranging graphical representations of molecular building blocks (170) on the graphical user interface (150), wherein the graphical representations of the molecular building blocks (170) are interconnected and form a graphical representation of a modified first moiety of a molecule (180), h) assigning (207) the graphical representation of the modified first moiety of the molecule (180) to a modified first moiety (111) of the selected molecule (100), i) determining (208) a modified molecule (190) consisting of the modified first moiety (111) and the second moiety (120) of the selected molecule (100), j) estimating (209) the associated drug score (101) for the modified molecule (190), k) disclosing (210) the associated drug score (101) of the modified molecule (190).

    PREEMPTIBLE-BASED SCAFFOLD HOPPING
    86.
    发明公开

    公开(公告)号:US20230360741A1

    公开(公告)日:2023-11-09

    申请号:US18222302

    申请日:2023-07-14

    摘要: In a method of molecular scaffold hopping an interface of a scheduler computer sends instructions, prepared by the scheduler computer, to a job runner computer to perform a plurality of separate computational tasks. Each of the separate computational tasks includes calculating one or more chemical properties for a query molecule or molecules in a library of molecules. One or more of the plurality of separate computational tasks performed on the job runner computer are preemptible computing instances. Status indicators sent from the job runner computer are received by the interface for each of the plurality of separate computational tasks. The indicators are one of: incomplete, completed, or failed computing instances. The interface resends the instructions to the job runner computer that correspond to the separate computational tasks having the failed computing instance indicator to increase fault-tolerance against the separate computational tasks not attaining the completed computing instance indicator.

    Selecting Resins for Use in Chromatography Purification Processes

    公开(公告)号:US20230347260A1

    公开(公告)日:2023-11-02

    申请号:US18007126

    申请日:2021-07-16

    申请人: AMGEN INC.

    IPC分类号: B01D15/10 G16C20/30 C07K1/18

    CPC分类号: B01D15/10 G16C20/30 C07K1/18

    摘要: A method of selecting raw materials for use in a column chromatography purification process in which, for each of one or more candidate resins, a respective set of resin attribute values is received, including at least one analytical measurement of the candidate resin. The method also includes, for each candidate resin, predicting a respective value of a performance indicator for the column chromatography purification process by applying the respective set of resin attribute values, and possibly other parameter values (e.g., harvest filtrate and/or purification process parameters) as inputs to a multivariate statistical model. The method further includes selecting a resin of the one or more candidate resins based at least in part on the predicted respective value(s) of the performance indicator, and performing the column chromatography purification process using the selected resin as a stationary phase.