Surrogates for targets and improved reference panels

摘要

A method to identify and prepare a candidate substance from a class of known substances, that binds to a desired target which method comprises: (a) providing a formula that is derived from a combination of reactivity profiles of at least two members of a reference panel with a first set of training compounds, which formula calculates a predicted profile that best matches the reactivity profile of the target with respect to said first set of training compounds; (b) testing the reactivity of said at least two members of the panel with respect to said candidate substance selected from said class of known candidate substances; (c) calculating an estimated reactivity with respect to the target for said candidate substance by applying said formula to the reactivities determined in step (b) to estimate the reactivity of the candidate substance with respect to the target; (d) based on the results of (c) identifying a candidate substance as binding to the target, and (e) assembling the identified candidate substance of step (d) from starting materials appropriate to produce said candidate substance.