Methods for identifying biological characteristics of a complex molecular structure and related computer program

A method for identifying at least one biological characteristic of a complex molecular structure comprising:

• S1) producing an interaction network representation of the complex molecular structure from a structural file of said complex molecular structure, wherein said representation comprises nodes connected by edges, each node representing either a molecule or a part of a molecule of the complex molecular structure, according to the following:
• i. determining each functional structure of nucleic acid chains or protein as a respective node,
• ii. for each node, calculating the node isolated solvent surface accessible area from the structural file using a pseudo probe solvent molecule,
• iii. for each possible pair of nodes, calculating the pair's isolated solvent surface accessible area from the structural file using a pseudo probe solvent molecule,
• iv. when the pair's isolated solvent surface accessible area is inferior to the sum of the isolated solvent surface accessible area of each node taken alone, then representing an edge connecting the two nodes of the pair,
• S2) using the interaction network representation to identify at least one biological characteristic of the complex molecular structure.