P48
A Matched Molecular Pairs Database for
Structure-based Drug Design and Optimization
ChEMBLdb
ChEMBLdb
PDBbind
PDBbind
find Matched
Molecular Pairs
Ki = 15 nM
Ki = 17.3 µM
align ChEMBL molecule
to PDBbind molecule
C.ar
determine
chemical environment
O.3
C.ar
and
substitution effect
PDBbind: 2xbx
01.03.2013
Cl
build web interface
to provide
substitution data