Parameterization of bosutinib with GAFF and AM1-BCC.

MANIFEST

PRODRG/ - structures protonated and normalized by submission to the PRODRG server (low throughput)
oechem/ - structures normalized by script using OpenEye OEChem toolkit (automation)
bosutinib-database-structures/ - standard bosutinib structures from chemical databases

bosutinib.gaff.mol2 - PRODRG-modelled parameterized structure
bosutinib.gaff.frcmod - PRODRG-modelled parameterized supplemental forces