公开(公告)号：US11942188B2

公开(公告)日：2024-03-26

申请号：US16823055

申请日：2020-03-18

Applicant: UCB Biopharma SRL

Inventor： Jiye Shi ,  Terence Seward Baker ,  Alastair David Griffiths Lawson ,  Xiaofeng Liu

IPC: G16C20/50 ,  C07K16/24 ,  G16B5/00 ,  G16B15/00 ,  G16B15/30 ,  G16C20/90

CPC classification number: G16B5/00 ,  C07K16/244 ,  G16B15/30 ,  G16C20/50 ,  G16C20/90 ,  C07K2317/55 ,  C07K2317/76 ,  G16B15/00

Abstract: Methods and associated apparatus involving designing a ligand ab initio that will bind to a binding site of a macromolecular target, or of identifying a modification to a ligand for improving the affinity of the ligand to a binding site of a macromolecular target, comprising using information about non-bonding, intra-molecular or inter-molecular atom to atom contacts extracted from a database of biological macromolecules to identify favoured regions adjacent to the binding site for particular atom types and modifying a candidate ligand to increase the intersection between atoms of the candidate ligand and the favoured regions. One or more steps of the methods may be performed by a computer.

公开(公告)号：US20210005277A1

公开(公告)日：2021-01-07

申请号：US16823055

申请日：2020-03-18

Applicant: UCB Biopharma SRL

Inventor： Jiye Shi ,  Terence Seward Baker ,  Alastair David Griffiths Lawson ,  Xiaofeng Liu

IPC: G16B5/00 ,  G16C20/90 ,  G16C20/50 ,  C07K16/24

Abstract: Methods and associated apparatus involving designing a ligand ab initio that will bind to a binding site of a macromolecular target, or of identifying a modification to a ligand for improving the affinity of the ligand to a binding site of a macromolecular target, comprising using information about non-bonding, intra-molecular or inter-molecular atom to atom contacts extracted from a database of biological macromolecules to identify favoured regions adjacent to the binding site for particular atom types and modifying a candidate ligand to increase the intersection between atoms of the candidate ligand and the favoured regions. One or more steps of the methods may be performed by a computer.