Patent ID: 7400982

Claim:
A method comprising the steps of: a) providing data about at least one set of chemical structures; b) providing data about one biological descriptor; c) calculating physico-chemical properties of each chemical structure; d) associating said physico-chemical properties of each chemical structure with said biological descriptor data in order to obtain a data matrix; e) analysing the data in said data matrix with a view on the effect of each physico-chemical property of each chemical structure on said biological descriptor; f) visualizing the result of said analysis; g) generating new molecules with favourable multi-dimensional profiles; wherein in step e) a partial-least-square method is used; and wherein in step f) the results are visualized as a two-dimensional pattern dependent on the chemical structure and the biological descriptor(s), said pattern representing a positive or negative effect of each of the fragments or each physico-chemical property on said biological descriptor(s).