SHI, JIYE,BAKER, TERENCE SEWARD,LAWSON, ALASTAIR DAVID GRIFFITHS,LIU, XIAOFENG
申请号:
CA2914726
公开号:
CA2914726A1
申请日:
2014.06.13
申请国别(地区):
CA
年份:
2014
代理人:
摘要:
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.