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    • 1. 发明申请
    • METHOD FOR DETERMINING THE BEHAVIOR OF A BIOLOGICAL SYSTEM AFTER A REVERSIBLE PERTURBATION
    • US20090326897A1
    • 2009-12-31
    • US12307987
    • 2007-06-28
    • Andreas SchuppertHeidrun Ellinger-ZiegelbauerHans-Jürgen Ahr
    • Andreas SchuppertHeidrun Ellinger-ZiegelbauerHans-Jürgen Ahr
    • G06G7/60G06F19/00G06F17/18
    • G16B5/00G16B25/00
    • The invention relates to a method for determining the behavior of at least one biological system after a reversible perturbation, comprising the following steps: (a) providing at least one biological system, the biological system comprising a biological network comprising a multiplicity of biological or biochemical components, which have an activity; (b) providing a linear model for describing the behavior of the network of the biological system; (c) determining the activity of the biological or biochemical components of the biological network; (d) reversibly perturbing the activity of at least one of the biological or biochemical components, a reaction of the biological network being generated which is formed by the change in the activity of at least one or more of the biological or biochemical components; (e) determining the activity of the biological or biochemical components of the biological network after exerting the reversible perturbation, as soon as the components of the network have completed the reaction to the perturbation; (f) determining the change in the activity of at least one biological or biochemical component of the biological network as a reaction to the reversible perturbation; (g) calculating the behavior of the biological network with the aid of the linear model provided for describing the behavior of the biological network and the change in the activity of the biological or biochemical component(s) of the biological network after the reversible perturbation as determined in step (f), while taking into account the biodiversity of the reaction of the biological or biochemical component(s); and (h) optionally comparison between the change in the activity of the individual components as determined according to step (f) and the behavior of the biological network as calculated according to step (g) with the aid of the linear model which is provided, there being expected to be a match of the calculated behavior with the change in the activity of the biological or biochemical component(s) as determined in step (f).
    • 8. 发明申请
    • Method for identification pharmacophores
    • 鉴定药代动力的方法
    • US20050038607A1
    • 2005-02-17
    • US10494845
    • 2002-11-11
    • Andreas Schuppert
    • Andreas Schuppert
    • G01N33/48G01N33/15G01N33/50G01N33/68G06F19/00G01N31/00
    • G01N33/6803
    • The present invention relates to a method for identifying a molecular pharmacophore, generally comprising the following steps: inputting descriptors of chemical compounds, and assigning effects or results (Rp) of each descriptor. Each descriptor comprises a number of variables (V1, V2, . . . , Vn). Both binary and ternary variations of the variables are determined, and the binary variations are assigned to an active entity of a putative pharmacophore. Variable pair candidates from the ternary variations are determined for assignment to a common active entity, the common active entity having two or more variables, and further determining a set of variables for each variable pair candidate which contains such variables, which, when the variable pair candidate is assigned to the common active entity, have to be assigned to an active entity other than the common active entity. Conflict-free clusters of sets of variables are used to identify one or more common active entities.
    • 本发明涉及一种鉴定分子药效团的方法,通常包括以下步骤:输入化合物的描述符,并分配每个描述符的效应或结果(R p)。 每个描述符包括多个变量(V1,V2,...,Vn)。 确定变量的二进制和三元变量,并将二进制变量分配给推定的药效团的活性实体。 确定来自三元变化的可变对候选者用于分配给共同活动实体,公共活动实体具有两个或多个变量,并进一步确定包含这些变量的每个可变对候选者的一组变量,当变量对 候选人被分配给公共活动实体,必须分配给除了公共活动实体之外的活动实体。 使用无冲突的变量集合来识别一个或多个常见的活动实体。