Dear All I have a protein crystal structure with a bonded drug molecule. Before I proceed to serious and expensive computational approach, is there a free and simple software that I can use to do a little optimization of the drug in order to enhance the bonding affinity, solubility and so on? I would like to have a general idea before going further.
Any input will be greatly appreciated. Have a good weekend! Jie Liu PHRI/NJMS/UMDNJ
