Dear Jie, There isn't much that is free these days. Openeye offers "free" academic licenses but there is a clause in their agreement that they will claim license fees should the molecule become commercial.
Could you be a little bit more specific a about what type of optimization you are after? You can do a lot by "rational design" with just visualisation via say PyMOL. Regards Joel _________________________________ Joel Tyndall, PhD Senior Lecturer in Medicinal Chemistry National School of Pharmacy University of Otago PO Box 56 Dunedin 9054 New Zealand Skype: jtyndall http://www.researcherid.com/rid/C-2803-2008 Pukeka Matua Te Kura Taiwhanga Putaiao Te Whare Wananga o Otago Pouaka Poutapeta 56 Otepoti 9054 Aotearoa Ph / Waea +64 3 4797293 Fax / Waeawhakaahua +64 3 4797034 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of jie liu Sent: Saturday, 3 December 2011 6:33 a.m. To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Software for optimizing drug molecules 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
