| 摘要 |
The present invention discloses a method of identifying physico-chemical and/or topological parameters which are associated with biological activity, the method using data relating to a set of lead molecules including active molecules, of which said activity is known to be at least a predetermined level, and inactive molecules, of which said activity is known to be below said predetermined level, and a predetermined set of physico-chemical parameters of which the values are known or obtainable for each of the lead molecules, the method further using a function (f) which is defined for any subset of said parameters and which depends on the statistical significance (p) of correlations between the values of that subset of parameters for the active molecules in comparison to the values of that subset of parameters for other of said molecules, the method comprising the steps of: (i) selecting a plurality of first subsets of said parameters from among said set of parameters; (ii) determining the value of said function for each first subset of parameters; and (iii) selecting at least one second subset of said parameters from among said set of parameters based on the values of said function for the respective first subsets of parameters, whereby the or each second subset of parameters is more closely associated with said activity than the first subsets of parameters. |
