Can we estimate the accuracy of ADME–Tox predictions?
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 …
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 …
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 …
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 …
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 …
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] …
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 …
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 …
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 …
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 …
digitoxigenin derivatives by examin-ing the crystal structures of these compounds and their …