Abstract
Difficulties in translating the in vitro potency determined by cellular
assays into in vivo efficacy in living organisms complicate the design
and development of drugs. However, the residence time of a drug in its
molecular target is becoming a key parameter in the design and
optimization of new drugs, as recent studies show that residence time
can reliably predict drug efficacy in vivo. Experimental approaches to
binding kinetics and target ligand complex solutions are currently
available, but known bioinformatics databases do not usually report
information about the ligand residence time in its molecular target. To
extend existing databases we developed the PDBrt database which reports
ligand residence time. The PDBrt database is a free, non-commercial
repository for 3D protein-ligand complex data, including the measured
ligand residence time inside the binding pocket of the specific
biological macromolecules as deposited in The Protein Data Bank. The
database contains information about both the protein and the ligand
separately, as well as the protein-ligand complex and time of the ligand
residence inside the protein binding site. The PDBrt database is
available at https://pdbrt.polsl.pl.