Method for identifying intermediates

Abstract

A method for identifying target protein folding intermediates, suitable to be tested as targets for drug discovery procedures. The method is carried out by means of electronic computing. The method provides a step of modelling a sequence in time of events defining a folding pathway of a protein, which includes modelling and/or calculating structural and/or energy and/or physical-chemical properties of one or more protein folding intermediate states along the folding pathway. Then, the method includes identifying at least one candidate protein folding intermediate, along the modelled folding pathway, based on identification properties, and selecting one or more target protein folding intermediates, among the at least one candidate protein folding intermediate, based on selection properties. The selection properties are related to the druggability of the protein folding intermediate. A related method for in silico drug discovery based on folding intermediate targeting is also provided.