Enclosed is a zipped file containing the full xml protocol to run E-Novo from either Pipeline Pilot or Discovery Studio. Also included are three input files [mkgrid.inp, randstruct.inp, ref.inp] that need to be added to the correct directory [see PP_DS_17_link.txt] for core-constrained CDOCKER to work properly. Place these into the mentioned directory path. It is recommended that you keep the original files tagged with an identifiable ID such as *_old. The full data set with results for Src_Kinase are also included for protocol validation.
Please note that E-Novo was developed using PP v6.0 and DS v1.7. We are currently working on a version for PP v7.5 and DS v2.5.
Further details of E-Novo have been published in the J. Chem. Inf. Model. 2009, ASAP.
For questions or comments feel free to contact:
Brad Pearce, bradley.pearce@bms.com
Hongwei Huang, HHuang@accelrys.com