Journal of Computational Medicine
Volume 2013, Article ID 513537, 8 pages
http://dx.doi.org/10.1155/2013/513537
LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening
1Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA
2National Exposure Research Laboratory, US-Environmental Protection Agency, 109 TW Alexander Drive, Research Triangle Park, NC 27711, USA
3SimBioSys, Inc., 135 Queen's Plate Drive, Suite 520, Toronto, ON, Canada M9W 6V1
4Royal Society of Chemistry, 904 Tamaras Circle, Wake Forest, NC 27587, USA
Received 1 February 2013; Accepted 28 May 2013
Academic Editor: Gabriela Mustata Wilson
Copyright © 2013 Sean Ekins et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Supplementary Material
The supplemental files contain (I) the 23 Surface Point Types used in LASSO with related descriptions, (II) the model building details for PXR (III) the LASSO 6.1 surface point types for Mibolerone, (IV) a visualization of the generalized surface-point types fromLASSO for a histidine-like fragment as visualized in CheVi and (V) Mibolerone displayed in SimBioSys’ CheVi 3D desktop visualization tool, showing the 3D structure, color-coded interaction surface of themolecule, and the surface point representation.