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Article: Enhancing the diversity of a corporate database using chemical database clustering and analysis.

Shemetulskis, N E / Dunbar, J B / Dunbar, B W / Moreland, D W / Humblet, C

Journal of computer-aided molecular design

1995 Volume 9, Issue 5, Page(s) 407–416

Abstract: The contribution that the Chemical Abstracts structural database (CAST-3D) and the Maybridge database (MAY) would make to diversifying the structural information and property space spanned by our corporate database (CBI) is assessed. A subset of the CAST- ...

Abstract	The contribution that the Chemical Abstracts structural database (CAST-3D) and the Maybridge database (MAY) would make to diversifying the structural information and property space spanned by our corporate database (CBI) is assessed. A subset of the CAST-3D database has been selected to augment the structural diversity of various electronic databases used in computer-assisted drug design projects. The analysis of the MAY database directly offers the potential to expand the CBI compound library, but also provides a source for structural diversity in a format suitable for computer-assisted database searching and molecular design. The analysis performed is twofold. First, a nonhierarchical clustering technique available in the Daylight clustering package is applied to evaluate the structural differences between databases. The comparison is then extended to analyze various structure-derived property spaces calculated from molecular descriptors such as the logarithm of the octanol-water partition coefficient (CLOGP), the molar refractivity (CMR) and the electronic dipole moment (CDM). The diversity contribution of each database to these property spaces is quantified in relation to our corporate database.
MeSH term(s)	Chemical Phenomena ; Chemistry, Physical ; Cluster Analysis ; Computer-Aided Design ; Database Management Systems ; Databases, Factual ; Molecular Structure
Language	English
Publishing date	1995-10
Publishing country	Netherlands
Document type	Comparative Study ; Journal Article
ZDB-ID	808166-9
ISSN	1573-4951 ; 0920-654X
ISSN (online)	1573-4951
ISSN	0920-654X
DOI	10.1007/bf00123998
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Article: Feather damage due to mycotic infections in wild turkeys.

Davidson, W R / Shotts, E B / Teska, J / Moreland, D W

Journal of wildlife diseases

1989 Volume 25, Issue 4, Page(s) 534–539

Abstract: Wild turkeys (Meleagris gallopavo) from Pearl River Wildlife Management Area, St. Tammany Parish and from adjacent St. Helena Parish, Louisiana (USA) were observed to have broken and frayed rectrices. The condition was noted in 21% of 90 wild turkeys ... ...

Abstract	Wild turkeys (Meleagris gallopavo) from Pearl River Wildlife Management Area, St. Tammany Parish and from adjacent St. Helena Parish, Louisiana (USA) were observed to have broken and frayed rectrices. The condition was noted in 21% of 90 wild turkeys harvested by hunters during the springs of 1985 through 1988 from the Pearl River Wildlife Management Area. Damage to feathers ranged from mild to severe. Histologic and microbiologic study of five birds disclosed colonization and invasion of the rachis sheath and pulp by fungi of the genera Aspergillus, Curvularia, Cladosporium, Dactylella, Exophiala, Helminthosporium and Trichophyton and by Streptomyces. Sterilized normal rectrices from wild turkeys were inoculated with these organisms and subsequently developed damage that was histologically compatible with field cases. The condition was diagnosed as a multiple etiology mycosis. Successful colonization and invasion of experimentally inoculated feathers required addition of moisture and elevation of relative humidity within the cultures. The apparent high moisture requirements of the fungi suggest that late winter and early spring flooding may be a probable predisposing factor for this condition.
MeSH term(s)	Animals ; Animals, Wild ; Bird Diseases/pathology ; Feathers/pathology ; Mycoses/pathology ; Mycoses/veterinary ; Tail ; Turkeys
Language	English
Publishing date	1989-10
Publishing country	United States
Document type	Journal Article
ZDB-ID	410709-3
ISSN	1943-3700 ; 0090-3558
ISSN (online)	1943-3700
ISSN	0090-3558
DOI	10.7589/0090-3558-25.4.534
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Zs.B 1441: Show issues

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Article: Identification and characterization of m4 selective muscarinic antagonists.

Augelli-Szafran, C E / Jaen, J C / Moreland, D W / Nelson, C B / Penvose-Yi, J R / Schwarz, R D

Bioorganic & medicinal chemistry letters

1998 Volume 8, Issue 15, Page(s) 1991–1996

Abstract: Our interest in the area of m4 muscarinic antagonists had led us to study a series of benzoxazine isoquinolines. One of the most potent and selective compounds of this series is example 1 with an IC50 value of 90.7 nM at m4 receptors, and 72-fold (m1), ... ...

Abstract	Our interest in the area of m4 muscarinic antagonists had led us to study a series of benzoxazine isoquinolines. One of the most potent and selective compounds of this series is example 1 with an IC50 value of 90.7 nM at m4 receptors, and 72-fold (m1), 38-fold (m2), 10-fold (m3), and 82-fold (m5) more selective compared to the other receptors. The synthesis and receptor binding affinity of analogs of 1 are reported.
MeSH term(s)	Isoquinolines/chemistry ; Isoquinolines/metabolism ; Isoquinolines/pharmacology ; Muscarinic Antagonists/chemistry ; Muscarinic Antagonists/metabolism ; Muscarinic Antagonists/pharmacology ; Protein Binding ; Receptor, Muscarinic M4 ; Receptors, Muscarinic/drug effects ; Receptors, Muscarinic/metabolism
Chemical Substances	Isoquinolines ; Muscarinic Antagonists ; Receptor, Muscarinic M4 ; Receptors, Muscarinic
Language	English
Publishing date	1998-08-04
Publishing country	England
Document type	Journal Article
ZDB-ID	1063195-1
ISSN	1464-3405 ; 0960-894X
ISSN (online)	1464-3405
ISSN	0960-894X
DOI	10.1016/s0960-894x(98)00351-5
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Zs.A 3203: Show issues

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Article: Synthesis and SAR of bulky 1-azabicyclo[2.2.1]-3-one oximes as muscarinic receptor subtype selective agonists.

Tecle, H / Lauffer, D J / Mirzadegan, T / Moos, W H / Moreland, D W / Pavia, M R / Schwarz, R D / Davis, R E

Life sciences

1993 Volume 52, Issue 5-6, Page(s) 505–511

Abstract: The synthesis of a series of potent and efficacious 1-azabicyclo[2.2.1]heptan-3-one oxime muscarinic agonists is described. The oximes have extended appendages designed to span the cavity defined by the seven transmembrane helices of the muscarinic ... ...

Abstract	The synthesis of a series of potent and efficacious 1-azabicyclo[2.2.1]heptan-3-one oxime muscarinic agonists is described. The oximes have extended appendages designed to span the cavity defined by the seven transmembrane helices of the muscarinic receptor. Some members of the series are selective for receptors of the m1 subtype. One such oxime, 31, shows affinity and functional selectivity for m1 over m2, m3, and m4 muscarinic receptor types.
MeSH term(s)	Animals ; Bridged Bicyclo Compounds/chemical synthesis ; Bridged Bicyclo Compounds/pharmacology ; CHO Cells ; Cerebral Cortex/drug effects ; Colforsin/pharmacology ; Cricetinae ; Cyclic AMP/metabolism ; Dioxolanes/metabolism ; Inositol Phosphates/metabolism ; Ligands ; Oximes/chemical synthesis ; Oximes/pharmacology ; Parasympathomimetics/chemical synthesis ; Parasympathomimetics/metabolism ; Parasympathomimetics/pharmacology ; Quinuclidinyl Benzilate/metabolism ; Radioligand Assay ; Rats ; Receptors, Muscarinic/drug effects ; Receptors, Muscarinic/metabolism ; Structure-Activity Relationship
Chemical Substances	Bridged Bicyclo Compounds ; Dioxolanes ; Inositol Phosphates ; Ligands ; Oximes ; Parasympathomimetics ; Receptors, Muscarinic ; Colforsin (1F7A44V6OU) ; 2-methyldioxolane (497-26-7) ; Quinuclidinyl Benzilate (6581-06-2) ; Cyclic AMP (E0399OZS9N)
Language	English
Publishing date	1993
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	3378-9
ISSN	1879-0631 ; 0024-3205
ISSN (online)	1879-0631
ISSN	0024-3205
DOI	10.1016/0024-3205(93)90308-p
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Uc I Zs.368: Show issues

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Article: Identification and characterization of m1 selective muscarinic receptor antagonists1.

Augelli-Szafran, C E / Blankley, C J / Jaen, J C / Moreland, D W / Nelson, C B / Penvose-Yi, J R / Schwarz, R D / Thomas, A J

Journal of medicinal chemistry

1999 Volume 42, Issue 3, Page(s) 356–363

Abstract: A series of esters of 1,4-disubstituted tetrahydropyridine carboxylic acids (I) has been synthesized and characterized as potential m1 selective muscarinic receptor antagonists. The affinity of these compounds for the five human muscarinic receptor ... ...

Abstract	A series of esters of 1,4-disubstituted tetrahydropyridine carboxylic acids (I) has been synthesized and characterized as potential m1 selective muscarinic receptor antagonists. The affinity of these compounds for the five human muscarinic receptor subtypes (Hm1-Hm5) was determined by the displacement of [3H]-NMS binding using membranes from transfected Chinese hamster ovarian cells. One of the most potent and selective compounds of this series is an analogue of I [11, R1 = (CH2)5CH3], which has an IC50 value of 27.3 nM at the m1 receptor and possesses 100-fold (m2), 48-fold (m3), 74-fold (m4), and 19-fold (m5) selectivities at the other receptors. Thus, this analogue appears to be more selective on the basis of binding than the prototypical m1 antagonist, pirenzepine. Functional data, such as the inhibition of carbachol-stimulated phosphatidylinositol hydrolysis, on selected analogues confirmed the muscarinic antagonistic properties of this chemical series.
MeSH term(s)	Animals ; CHO Cells ; Cricetinae ; Humans ; Magnetic Resonance Spectroscopy ; Mass Spectrometry ; Molecular Structure ; Muscarinic Antagonists/chemistry ; Muscarinic Antagonists/classification ; Muscarinic Antagonists/pharmacology ; Structure-Activity Relationship
Chemical Substances	Muscarinic Antagonists
Language	English
Publishing date	1999-02-11
Publishing country	United States
Document type	Journal Article
ZDB-ID	218133-2
ISSN	1520-4804 ; 0022-2623
ISSN (online)	1520-4804
ISSN	0022-2623
DOI	10.1021/jm980067l
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Article: Discovery of selective, small-molecule inhibitors of RNA complexes--I. The Tat protein/TAR RNA complexes required for HIV-1 transcription.

Mei, H Y / Mack, D P / Galan, A A / Halim, N S / Heldsinger, A / Loo, J A / Moreland, D W / Sannes-Lowery, K A / Sharmeen, L / Truong, H N / Czarnik, A W

Bioorganic & medicinal chemistry

1997 Volume 5, Issue 6, Page(s) 1173–1184

Abstract: We have developed a therapeutic program focusing on the inhibition of a human immunodeficiency virus-1 specific protein-RNA interaction. This program begins with a search for small organic molecules that would interfere with the binding of Tat protein to ...

Abstract	We have developed a therapeutic program focusing on the inhibition of a human immunodeficiency virus-1 specific protein-RNA interaction. This program begins with a search for small organic molecules that would interfere with the binding of Tat protein to TAR RNA. The methodologies chosen to study the HIV-1 Tat-TAR interaction and inhibition include gel mobility shift assays, scintillation proximity assays, filtration assays, and mass spectrometry. These methods helped establish in vitro high-throughput screening assays which rapidly identified Tat-TAR inhibitors from our corporate compound library. Tat-activated reporter gene assays were then used to investigate the cellular activities of the Tat-TAR inhibitors. The cellular activity, selectivity, and toxicity data for select Tat-TAR inhibitors were determined. Evaluation of both the cellular data and the Tat-TAR inhibition results led to further testing in anti-HIV-1 infection assays.
MeSH term(s)	Amino Acid Sequence ; Aminoglycosides ; Anti-Bacterial Agents/pharmacology ; Anti-HIV Agents/pharmacology ; Antineoplastic Agents, Phytogenic/pharmacology ; Base Sequence ; Benzodiazepinones/pharmacology ; Camptothecin/pharmacology ; Gene Products, tat/drug effects ; Gene Products, tat/metabolism ; HIV-1/drug effects ; HIV-1/metabolism ; HIV-1/physiology ; HeLa Cells/drug effects ; Humans ; Molecular Sequence Data ; Pyrroles/pharmacology ; RNA, Viral/antagonists & inhibitors ; RNA, Viral/metabolism ; Transcription, Genetic/drug effects ; Transcriptional Activation/drug effects ; Transcriptional Activation/physiology ; Virus Replication/drug effects ; Virus Replication/physiology ; tat Gene Products, Human Immunodeficiency Virus
Chemical Substances	Aminoglycosides ; Anti-Bacterial Agents ; Anti-HIV Agents ; Antineoplastic Agents, Phytogenic ; Benzodiazepinones ; Gene Products, tat ; Pyrroles ; RNA, Viral ; tat Gene Products, Human Immunodeficiency Virus ; Ro 5-3335 (30195-30-3) ; Camptothecin (XT3Z54Z28A)
Language	English
Publishing date	1997-07-01
Publishing country	England
Document type	Journal Article
ZDB-ID	1161284-8
ISSN	1464-3391 ; 0968-0896
ISSN (online)	1464-3391
ISSN	0968-0896
DOI	10.1016/s0968-0896(97)00064-3
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Article: CI-1017, a functionally M1-selective muscarinic agonist: design, synthesis, and preclinical pharmacology.

Tecle, H / Schwarz, R D / Barrett, S D / Callahan, M J / Caprathe, B W / Davis, R E / Doyle, P / Emmerling, M / Lauffer, D J / Mirzadegan, T / Moreland, D W / Lipiniski, W / Nelson, C / Raby, C / Spencer, C / Spiegel, K / Thomas, A J / Jaen, J C

Pharmaceutica acta Helvetiae

2000 Volume 74, Issue 2-3, Page(s) 141–148

Abstract: The five muscarinic receptor subtypes (M1-M5) are characterized by seven helices that define a transmembrane cavity which serves as the binding pocket for agonists and antagonists. The five cavities appear to be topographically different enough to permit ...

Abstract	The five muscarinic receptor subtypes (M1-M5) are characterized by seven helices that define a transmembrane cavity which serves as the binding pocket for agonists and antagonists. The five cavities appear to be topographically different enough to permit subtype selectivity among antagonists but not among classical agonists which tend to be smaller in size than antagonists. It was reasoned that synthesis of muscarinic agonists longer/larger than their classical counterparts might result in subtype selectivity. M1 subtype selectivity was found in a class of 1-azabicyclo[2.2.1]heptan-3-one, O-(3-aryl-2-propynyl) oximes. One of these, CI-1017, improved spatial memory of hippocampally deficient mice and nbM-lesioned rats at doses of 1.0-3.2 and 0.1-0.3 mg/kg, respectively, while producing parasympathetic side effects only at very high doses (100-178 mg/kg). Additionally, CI-1017 inhibited production of amyloidogenic A beta and increased secretion of soluble APP. Thus, CI-1017, besides treating AD symptomatically, may also retard its progression. CI-1017 has recently completed phase I clinical trials.
MeSH term(s)	Animals ; Bridged Bicyclo Compounds, Heterocyclic/chemical synthesis ; Bridged Bicyclo Compounds, Heterocyclic/pharmacology ; Cloning, Molecular ; Humans ; Male ; Maze Learning/drug effects ; Memory/drug effects ; Mice ; Mice, Inbred C57BL ; Muscarinic Agonists/chemical synthesis ; Muscarinic Agonists/pharmacology ; Oximes/chemical synthesis ; Oximes/pharmacology ; Rats ; Receptor, Muscarinic M1 ; Receptors, Muscarinic/drug effects ; Receptors, Muscarinic/metabolism ; Second Messenger Systems/drug effects
Chemical Substances	Bridged Bicyclo Compounds, Heterocyclic ; Muscarinic Agonists ; Oximes ; Receptor, Muscarinic M1 ; Receptors, Muscarinic ; PD 142505-0028 (161774-09-0)
Language	English
Publishing date	2000-03
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	210383-7
ISSN	0031-6865
ISSN	0031-6865
DOI	10.1016/s0031-6865(99)00027-8
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Zs.B 241: Show issues

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Article: Design and synthesis of m1-selective muscarinic agonists: (R)-(-)-(Z)-1-Azabicyclo[2.2.1]heptan-3-one, O-(3-(3'-methoxyphenyl)-2-propynyl)oxime maleate (CI-1017), a functionally m1-selective muscarinic agonist.

Tecle, H / Barrett, S D / Lauffer, D J / Augelli-Szafran, C / Brann, M R / Callahan, M J / Caprathe, B W / Davis, R E / Doyle, P D / Eubanks, D / Lipiniski, W / Mirzadegan, T / Moos, W H / Moreland, D W / Nelson, C B / Pavia, M R / Raby, C / Schwarz, R D / Spencer, C J /

Thomas, A J / Jaen, J C

Journal of medicinal chemistry

1998 Volume 41, Issue 14, Page(s) 2524–2536

Abstract: The synthesis and SAR of a series of (Z)-(+/-)-1-azabicyclo[2.2. 1]heptan-3-one, O-(3-aryl-2-propynyl)oximes are described. The biochemistry and pharmacology of 24Z (PD 142505) and its enantiomers are highlighted. 24Z is functionally an m1-selective ... ...

Abstract	The synthesis and SAR of a series of (Z)-(+/-)-1-azabicyclo[2.2. 1]heptan-3-one, O-(3-aryl-2-propynyl)oximes are described. The biochemistry and pharmacology of 24Z (PD 142505) and its enantiomers are highlighted. 24Z is functionally an m1-selective muscarinic agonist. Efficacy and m1 selectivity reside in the R enantiomer, (R)-24Z (CI-1017).
MeSH term(s)	3T3 Cells ; Adenylyl Cyclase Inhibitors ; Animals ; Bridged Bicyclo Compounds, Heterocyclic/chemical synthesis ; Bridged Bicyclo Compounds, Heterocyclic/metabolism ; Bridged Bicyclo Compounds, Heterocyclic/pharmacology ; Bridged Bicyclo Compounds, Heterocyclic/toxicity ; CHO Cells ; Cricetinae ; Drug Design ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/metabolism ; Enzyme Inhibitors/pharmacology ; Enzyme Inhibitors/toxicity ; Humans ; Inositol Phosphates/biosynthesis ; Male ; Memory/drug effects ; Mice ; Muscarinic Agonists/chemical synthesis ; Muscarinic Agonists/metabolism ; Muscarinic Agonists/pharmacology ; Muscarinic Agonists/toxicity ; Oximes/chemical synthesis ; Oximes/metabolism ; Oximes/pharmacology ; Oximes/toxicity ; Rats ; Receptor, Muscarinic M1 ; Receptors, Muscarinic/drug effects ; Receptors, Muscarinic/metabolism ; Stereoisomerism ; Structure-Activity Relationship ; Transfection
Chemical Substances	Adenylyl Cyclase Inhibitors ; Bridged Bicyclo Compounds, Heterocyclic ; Enzyme Inhibitors ; Inositol Phosphates ; Muscarinic Agonists ; Oximes ; Receptor, Muscarinic M1 ; Receptors, Muscarinic ; PD 142505-0028 (161774-09-0)
Language	English
Publishing date	1998-07-02
Publishing country	United States
Document type	Journal Article
ZDB-ID	218133-2
ISSN	1520-4804 ; 0022-2623
ISSN (online)	1520-4804
ISSN	0022-2623
DOI	10.1021/jm960683m
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