MedusaDock 2.0: Efficient and Accurate Protein–Ligand Docking With Constraints

Molecular
docking is the key ingredient of virtual drug screening,
a promising and cost-effective approach for finding new drugs. A critical
limitation of this approach is the inadequate sampling efficiency
of both ligand and/or receptor conformations for finding the lowest
energy bound state. To circumvent this limitation, we develop a protein–ligand
docking methodology capable of incorporating structural constraints,
experimentally derived or theoretically predicted, to improve accuracy
and efficiency. We develop a web server with a user-friendly online
graphical interface as a platform for accurate and efficient protein–ligand
molecule docking.