Posters
« Back
Methods For Automated Structure Determination for Ligands Within a Protein-Ligand Complex
EP20238
Poster Title: Methods For Automated Structure Determination for Ligands Within a Protein-Ligand Complex
Submitted on 19 Dec 2013
Author(s): Gregory L. Warren and Matthew T. Stahl
Affiliations: OpenEye Scientific Software
Poster Views: 719
View poster »


Poster Information
Abstract: We present Afitt (OpenEye Scientific Software, Inc), a software package for automated ligand conformation generation and placement within algorithmically identified unfilled electron density. Following real space refinement, the ligand solution is sent for subsequent refinement by Refmac or CNX, via coordinate and dictionary files. We have validated Afitt on forty publicly available data sets, chosen because it contains examples of highly strained ligand conformations (J. Med. Chem. 2004, 47, 2499-2510). We show that Afitt can automatically generate low-strain ligand conformation and placement solutions for every example. Furthermore, in each case refinement of the new solution gives a fit equivalent to the original model.Summary: Afitt is a software package for automated ligand conformation generation and placement within algorithmically identified unfilled electron density. Following real space refinement, the ligand solution is sent for subsequent refinement by Refmac or CNX, via coordinate and dictionary files. We have validated Afitt on forty publicly available data sets, chosen because it contains examples of highly strained ligand conformations.Report abuse »
Creative Commons

Related Posters


Appropriateness of MRCP use in a DGH
A Elawad, B Billimoria

Bleeding Pseudoaneurysm in uncommon locations: interesting cases
Dr Joel James (SHO), Dr Chandni Patel (SpR) & Dr Shirish Prabhudesai (Consultant)

Accelerated Ageing in Depression: A Study of Two Cohorts
Mathew A. Harris, Laura de Nooij, Xueyi Shen, Toni-Kim Clarke, Riccardo Marioni, Simon R. Cox, Emma L. Hawkins, Mark J. Adams, Liana Romaniuk, Stephen M. Lawrie, James H. Cole, Andrew M. McIntosh and Heather C. Whalley

Digiceuticals
Helana Lutfi and Shaban Nuredini

What are HIV and AIDS
Karwan M. Qadr and Abdulla Azad