Nov. 8-10, 2015
Please join us for the following presentation by Dr. Gregory L. Warren, Applications Scientist from OpenEye:
Automatic Ligand Fitting Using AFITT
We will present the algorithm AFITT. This algorithm automatically identifies potential ligand electron density, generates high quality bioactive conformations, adiabatically fits complimentary conformations into the identified density and generates a small molecule force field (MMFF94) derived dictionary file. We will review the features in AFITT for fitting ligand conformations to density, automatically refitting protein side chains and the provided helper files for optimizing ligand conformations in two refinement packages BUSTER and PHENIX. We present data showing that the use of the helper files dramatically improves ligand conformations as assessed by force field energy and bond and angle value deviations from small molecule crystal data.