Can we estimate the accuracy of ADME–Tox predictions?

IV Tetko, P Bruneau, HW Mewes, DC Rohrer… - Drug discovery today, 2006 - Elsevier
There have recently been developments in the methods used to access the accuracy of the
prediction and applicability domain of absorption, distribution, metabolism, excretion and …

Assessment of docking poses: interactions-based accuracy classification (IBAC) versus crystal structure deviations

…, A Vulpetti, JJ McDonald, DC Rohrer… - Journal of Chemical …, 2004 - ACS Publications
Six docking programs (FlexX, GOLD, ICM, LigandFit, the Northwestern University version of
DOCK, and QXP) were evaluated in terms of their ability to reproduce experimentally …

Conformation of progesterone side chain: Conflict between X-ray data and force-field calculations

WL Duax, JF Griffin, DC Rohrer - Journal of the American …, 1981 - ACS Publications
In corticoids and progestins, the orientation of the 20-keto group relative to the bulk of the
steroid influences biological activity. Crystallographic data on 85 pregnane structures having a …

MIMIC: A molecular‐field matching program. Exploiting applicability of molecular similarity approaches

J Mestres, DC Rohrer… - Journal of Computational …, 1997 - Wiley Online Library
This contribution presents the development and applicability of MIMIC, a molecular‐field
matching program for quantitatively evaluating the similarity between molecules, in a …

Conformational analysis of sterols: comparison of X-ray crystallographic observations with data from other sources

WL Duax, JF Griffin, DC Rohrer, CM Weeks - Lipids, 1980 - Springer
Crystallographic data on over 400 steroids collected in theAtlas of Steroid Structure provide
information concerning preferred conformations, relative stabilities and substituent influence …

Synthesis and antibacterial activity of [6, 5, 5] and [6, 6, 5] tricyclic fused oxazolidinones

…, DA Allwine, KD Lovasz, DC Rohrer… - Bioorganic & medicinal …, 1998 - Elsevier
A series of conformationally restricted, [6,5,5] and [6,6,5] tricyclic fused oxazolidinones were
synthesized and tested for antibacterial activity. Several compounds in the trans-[6,5,5] …

Molecular conformation and protein binding affinity of progestins

WL Duax, V Cody, JF Griffin, DC Rohrer… - Journal of Toxicology …, 1978 - Taylor & Francis
Analysis of X‐ray data concerning 277 estranes, androstanes, and pregnanes and comparison
with progesterone receptor binding data have prompted the following observations. In …

Identification of novel potent hydroxamic acid inhibitors of peptidyl deformylase and the importance of the hydroxamic acid functionality on inhibition

A Thorarensen, MR Douglas Jr, DC Rohrer… - Bioorganic & medicinal …, 2001 - Elsevier
Peptidyl deformylase (PDF) is a metallo protease that catalyzes the removal of a formyl
group from the N-termini of prokaryotic prepared polypeptides, an essential step in bacterial …

Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase (HPGDS)

…, BE Neal, MJ Pelc, JE Day, DC Rohrer… - ACS medicinal …, 2010 - ACS Publications
Hematopoietic prostaglandin D synthase (HPGDS) is primarly expressed in mast cells,
antigen-presenting cells, and Th-2 cells. HPGDS converts PGH 2 into PGD 2 , a mediator thought …

[PDF][PDF] The effect of 16 beta-substitution on the structure and activity of digitoxigenin: is there an additional binding interaction with Na+, K+-ATPase?

JF Griffin, DC Rohrer, K Ahmed, AH From… - Molecular …, 1986 - Citeseer
We have studied the basis of the effect of 16fl-substitution on the structure and activity of
digitoxigenin derivatives by examin-ing the crystal structures of these compounds and their …