| 摘要 |
<p>The invention relates to a computer system and a method for the identification of a molecular pharmacophore with the following steps: Input of descriptors for substances, whereby each descriptor comprises a number of variables (V1, V2, ..., Vn) and input of the results (Rp) associated with said descriptors, determination of binary variations for pairs of variables, assignment of a variable pair (Vi, Vj) to an active entity of the pharmacophore, said active entity comprising exactly two variables when the binary variation of the variable pair amounts to two, determination of tertiary variations for triplets of variables (Vi, Vj, Vk), determination of variable pair candidates from the tertiary variations for assignment to a common active entity, said common active entity comprising two or more variables, determination of a number of variables for each variable pair candidate, containing said variables, which, on allocation of the variable pair candidates to the common active entity, must be allocated to an active entity different to the common active entities and determination of a conflict-free cluster of the numbers of variables for identification of the common active entity.</p> |
