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  1. Article ; Online: Allosteric Tuning of Caspase-7: Establishing the Nexus of Structure and Catalytic Power.

    Hobbs, Kathryn F / Propp, Jonah / Vance, Nicholas R / Kalenkiewicz, Andrew / Witkin, Katie R / Spies, M Ashley

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2023  Volume 29, Issue 40, Page(s) e202301621

    Abstract: Invited for the cover of this issue is the group of Michael Ashley Spies at the University of Iowa. The image depicts how mapping allosteric structure-activity relationships reveals the nexus between the active site and the remote allosteric pocket. Read ...

    Abstract Invited for the cover of this issue is the group of Michael Ashley Spies at the University of Iowa. The image depicts how mapping allosteric structure-activity relationships reveals the nexus between the active site and the remote allosteric pocket. Read the full text of the article at 10.1002/chem.202300872.
    Language English
    Publishing date 2023-06-07
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202301621
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  2. Article ; Online: Allosteric Tuning of Caspase-7: Establishing the Nexus of Structure and Catalytic Power.

    Hobbs, Kathryn F / Propp, Jonah / Vance, Nicholas R / Kalenkiewicz, Andrew / Witkin, Katie R / Ashley Spies, M

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2023  Volume 29, Issue 40, Page(s) e202300872

    Abstract: Caspase-7 (C7), a cysteine protease involved in apoptosis, is a valuable drug target for its role in human diseases (e. g., Parkinson's, Alzheimer's, sepsis). The C7 allosteric site has great potential for small-molecule targeting, but numerous drug ... ...

    Abstract Caspase-7 (C7), a cysteine protease involved in apoptosis, is a valuable drug target for its role in human diseases (e. g., Parkinson's, Alzheimer's, sepsis). The C7 allosteric site has great potential for small-molecule targeting, but numerous drug discovery efforts have identified precious few allosteric inhibitors. Here we present the first selective, drug-like inhibitor of C7 along with several other improved inhibitors based on our previous fragment hit. We also provide a rational basis for the impact of allosteric binding on the C7 catalytic cycle by using an integrated approach including X-ray crystallography, stopped-flow kinetics, and molecular dynamics simulations. Our findings suggest allosteric binding disrupts C7 pre-acylation by neutralization of the catalytic dyad, displacement of substrate from the oxyanion hole, and altered dynamics of substrate binding loops. This work advances drug targeting efforts and bolsters our understanding of allosteric structure-activity relationships (ASARs).
    MeSH term(s) Humans ; Caspase 7/metabolism ; Allosteric Regulation ; Protein Conformation ; Allosteric Site ; Molecular Dynamics Simulation ; Crystallography, X-Ray
    Chemical Substances Caspase 7 (EC 3.4.22.-)
    Language English
    Publishing date 2023-05-19
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202300872
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  3. Article ; Online: Therapeutic disruption of RAD52-ssDNA complexation via novel drug-like inhibitors.

    Bhat, Divya S / Malacaria, Eva / Biagi, Ludovica Di / Razzaghi, Mortezaali / Honda, Masayoshi / Hobbs, Kathryn F / Hengel, Sarah R / Pichierri, Pietro / Spies, M Ashley / Spies, Maria

    NAR cancer

    2023  Volume 5, Issue 2, Page(s) zcad018

    Abstract: RAD52 protein is a coveted target for anticancer drug discovery. Similar to poly-ADP-ribose polymerase (PARP) inhibitors, pharmacological inhibition of RAD52 is synthetically lethal with defects in genome caretakers BRCA1 and BRCA2 (∼25% of breast and ... ...

    Abstract RAD52 protein is a coveted target for anticancer drug discovery. Similar to poly-ADP-ribose polymerase (PARP) inhibitors, pharmacological inhibition of RAD52 is synthetically lethal with defects in genome caretakers BRCA1 and BRCA2 (∼25% of breast and ovarian cancers). Emerging structure activity relationships for RAD52 are complex, making it challenging to transform previously identified disruptors of the RAD52-ssDNA interaction into drug-like leads using traditional medicinal chemistry approaches. Using pharmacophoric informatics on the RAD52 complexation by epigallocatechin (EGC), and the Enamine
    Language English
    Publishing date 2023-05-01
    Publishing country England
    Document type Journal Article
    ISSN 2632-8674
    ISSN (online) 2632-8674
    DOI 10.1093/narcan/zcad018
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  4. Article ; Online: Decrypting a cryptic allosteric pocket in H. pylori glutamate racemase.

    Chheda, Pratik Rajesh / Cooling, Grant T / Dean, Sondra F / Propp, Jonah / Hobbs, Kathryn F / Spies, M Ashley

    Communications chemistry

    2021  Volume 4, Issue 1, Page(s) 172

    Abstract: One of our greatest challenges in drug design is targeting cryptic allosteric pockets in enzyme targets. Drug leads that do bind to these cryptic pockets are often discovered during HTS campaigns, and the mechanisms of action are rarely understood. ... ...

    Abstract One of our greatest challenges in drug design is targeting cryptic allosteric pockets in enzyme targets. Drug leads that do bind to these cryptic pockets are often discovered during HTS campaigns, and the mechanisms of action are rarely understood. Nevertheless, it is often the case that the allosteric pocket provides the best option for drug development against a given target. In the current studies we present a successful way forward in rationally exploiting the cryptic allosteric pocket of H. pylori glutamate racemase, an essential enzyme in this pathogen's life cycle. A wide range of computational and experimental methods are employed in a workflow leading to the discovery of a series of natural product allosteric inhibitors which occupy the allosteric pocket of this essential racemase. The confluence of these studies reveals a fascinating source of the allosteric inhibition, which centers on the abolition of essential monomer-monomer coupled motion networks.
    Language English
    Publishing date 2021-12-10
    Publishing country England
    Document type Journal Article
    ZDB-ID 2929562-2
    ISSN 2399-3669 ; 2399-3669
    ISSN (online) 2399-3669
    ISSN 2399-3669
    DOI 10.1038/s42004-021-00605-z
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  5. Article ; Online: Decrypting a Cryptic Allosteric Pocket in

    Chheda, Pratik Rajesh / Cooling, Grant T / Dean, Sondra F / Propp, Jonah / Hobbs, Kathryn F / Spies, M Ashley

    Communications chemistry

    2021  Volume 4

    Abstract: One of our greatest challenges in drug design is targeting cryptic allosteric pockets in enzyme targets. Drug leads that do bind to these cryptic pockets are often discovered during HTS campaigns, and the mechanisms of action are rarely understood. ... ...

    Abstract One of our greatest challenges in drug design is targeting cryptic allosteric pockets in enzyme targets. Drug leads that do bind to these cryptic pockets are often discovered during HTS campaigns, and the mechanisms of action are rarely understood. Nevertheless, it is often the case that the allosteric pocket provides the best option for drug development against a given target. In the current studies we present a successful way forward in rationally exploiting the cryptic allosteric pocket of
    Language English
    Publishing date 2021-12-10
    Publishing country England
    Document type Journal Article
    ZDB-ID 2929562-2
    ISSN 2399-3669 ; 2399-3669
    ISSN (online) 2399-3669
    ISSN 2399-3669
    DOI 10.1038/s42004-021-00605-z
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  6. Article ; Online: Rheumatoid arthritis disease measurement: a new old idea.

    Hobbs, Kathryn F / Cohen, Marc D

    Rheumatology (Oxford, England)

    2012  Volume 51 Suppl 6, Page(s) vi21–7

    Abstract: In many medical treatment areas, the use of treatment targets has led to improved outcomes, including a reduction in end-organ damage. In rheumatology, appropriate targets appear elusive, although preventing joint damage, minimizing disability and ... ...

    Abstract In many medical treatment areas, the use of treatment targets has led to improved outcomes, including a reduction in end-organ damage. In rheumatology, appropriate targets appear elusive, although preventing joint damage, minimizing disability and improving mortality are end results on which most clinicians would agree. Sophisticated measures of disease activity, particularly in early disease, have only recently been objectively evaluated. Swollen joint count, tender joint count, acute-phase reactants, citrullinated antibody titres (ACPAs), patient and physician assessment of disease activity, radiographs and other imaging modalities such as US and MRI may all be appropriate to measure. A number of composite measures have been proposed as possible or practical methods for defining RA disease activity. Some require testing of acute-phase reactants, but several do not. ACR20/50/70 scores are useful for measuring change from visit to visit, while others (DAS28, HAQ, Simplified Disease Activity Index, Clinical Disease Activity Index and Routine Assessment of Patient Index Data) assess disease activity at a single point. Disease measures have now been used in myriad clinical trials and studies. The FIN-RACo, TICORA, CAMERA and BeSt trials employed measures of disease activity at predetermined points to guide treatment decisions. These trials supported the consistent use of objective measures to derive significant benefits from treat-to-target strategies. The concept that objective measures can guide aggressive treatment to reach a defined optimal end point or target is a strategy that rheumatologists hopefully might now agree is critically important.
    MeSH term(s) Antirheumatic Agents/therapeutic use ; Arthritis, Rheumatoid/diagnosis ; Arthritis, Rheumatoid/therapy ; Biological Therapy ; Endpoint Determination/trends ; Health Status Indicators ; Humans ; Severity of Illness Index ; Treatment Outcome
    Chemical Substances Antirheumatic Agents
    Language English
    Publishing date 2012-12
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 1464822-2
    ISSN 1462-0332 ; 1462-0324
    ISSN (online) 1462-0332
    ISSN 1462-0324
    DOI 10.1093/rheumatology/kes282
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    In stock of ZB MED Cologne/Königswinter

    Zs.B 240: Show issues Location:
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    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)
    Zs.MO 497: Show issues

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  7. Article ; Online: Lipodystrophy and metabolic abnormalities in a case of adult dermatomyositis.

    Lee, Lela A / Hobbs, Kathryn F

    Journal of the American Academy of Dermatology

    2007  Volume 57, Issue 5 Suppl, Page(s) S85–7

    Abstract: Lipodystrophy and metabolic abnormalities, primarily hypertriglyceridemia and insulin resistance, have been reported in juvenile dermatomyositis. We report a 55-year-old woman with adult dermatomyositis who developed lipodystrophy of the thighs, ... ...

    Abstract Lipodystrophy and metabolic abnormalities, primarily hypertriglyceridemia and insulin resistance, have been reported in juvenile dermatomyositis. We report a 55-year-old woman with adult dermatomyositis who developed lipodystrophy of the thighs, hypertriglyceridemia, and insulin resistance. Our case illustrates that lipodystrophy may occur in adult and juvenile dermatomyositis. Loss of subcutaneous tissue may be a cutaneous marker for metabolic abnormalities in both the adult and the juvenile forms of dermatomyositis.
    MeSH term(s) Anti-Inflammatory Agents, Non-Steroidal/therapeutic use ; Dermatomyositis/complications ; Dermatomyositis/drug therapy ; Dermatomyositis/physiopathology ; Drug Therapy, Combination ; Female ; Glucocorticoids/therapeutic use ; Humans ; Hypertriglyceridemia/etiology ; Insulin Resistance ; Lipodystrophy/etiology ; Lipodystrophy/pathology ; Middle Aged ; Mycophenolic Acid/analogs & derivatives ; Mycophenolic Acid/therapeutic use ; Prednisone/therapeutic use ; Thigh
    Chemical Substances Anti-Inflammatory Agents, Non-Steroidal ; Glucocorticoids ; Mycophenolic Acid (HU9DX48N0T) ; Prednisone (VB0R961HZT)
    Language English
    Publishing date 2007-11
    Publishing country United States
    Document type Case Reports ; Journal Article
    ZDB-ID 603641-7
    ISSN 1097-6787 ; 0190-9622
    ISSN (online) 1097-6787
    ISSN 0190-9622
    DOI 10.1016/j.jaad.2006.07.010
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1540: Show issues Location:
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    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  8. Article ; Online: Optimization of Ligands Using Focused DNA-Encoded Libraries To Develop a Selective, Cell-Permeable CBX8 Chromodomain Inhibitor.

    Wang, Sijie / Denton, Kyle E / Hobbs, Kathryn F / Weaver, Tyler / McFarlane, James M B / Connelly, Katelyn E / Gignac, Michael C / Milosevich, Natalia / Hof, Fraser / Paci, Irina / Musselman, Catherine A / Dykhuizen, Emily C / Krusemark, Casey J

    ACS chemical biology

    2019  Volume 15, Issue 1, Page(s) 112–131

    Abstract: Polycomb repressive complex 1 (PRC1) is critical for mediating gene expression during development. Five chromobox (CBX) homolog proteins, CBX2, CBX4, CBX6, CBX7, and CBX8, are incorporated into PRC1 complexes, where they mediate targeting to ... ...

    Abstract Polycomb repressive complex 1 (PRC1) is critical for mediating gene expression during development. Five chromobox (CBX) homolog proteins, CBX2, CBX4, CBX6, CBX7, and CBX8, are incorporated into PRC1 complexes, where they mediate targeting to trimethylated lysine 27 of histone H3 (H3K27me3)
    MeSH term(s) Amino Acid Sequence ; Antineoplastic Agents/chemistry ; Cell Line, Tumor ; Cell Membrane Permeability ; Cell Proliferation/drug effects ; Chromatin/metabolism ; Cloning, Molecular ; DNA/metabolism ; Drug Development ; Enzyme Inhibitors/chemistry ; Gene Expression ; Gene Library ; Histones/chemistry ; Humans ; Ligands ; Ligases/metabolism ; Lysine/chemistry ; Polycomb Repressive Complex 1/antagonists & inhibitors ; Polycomb Repressive Complex 1/genetics ; Polycomb Repressive Complex 1/metabolism ; Protein Binding ; Recombinant Fusion Proteins/genetics ; Recombinant Fusion Proteins/metabolism ; Structure-Activity Relationship ; Substrate Specificity ; Translocation, Genetic
    Chemical Substances Antineoplastic Agents ; CBX8 protein, human ; Chromatin ; Enzyme Inhibitors ; Histones ; Ligands ; Recombinant Fusion Proteins ; DNA (9007-49-2) ; Polycomb Repressive Complex 1 (EC 2.3.2.27) ; Ligases (EC 6.-) ; Lysine (K3Z4F929H6)
    Language English
    Publishing date 2019-12-12
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ISSN 1554-8937
    ISSN (online) 1554-8937
    DOI 10.1021/acschembio.9b00654
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  9. Article ; Online: A retrospective analysis of low-field strength magnetic resonance imaging and the management of patients with rheumatoid arthritis.

    Schiff, Michael H / Hobbs, Kathryn F / Gensler, Timothy / Keenan, Gregory F

    Current medical research and opinion

    2007  Volume 23, Issue 5, Page(s) 961–968

    Abstract: Objective: To assess how in-office magnetic resonance imaging (MRI) scans of the hand/wrist or feet are utilized in a rheumatology practice to make clinical evaluations regarding therapeutic options for rheumatoid arthritis (RA) patients.: Methods: ... ...

    Abstract Objective: To assess how in-office magnetic resonance imaging (MRI) scans of the hand/wrist or feet are utilized in a rheumatology practice to make clinical evaluations regarding therapeutic options for rheumatoid arthritis (RA) patients.
    Methods: In a large clinical practice, a retrospective review was conducted on the first 300 RA patients who had office-based MRI scans at baseline. Information was collected on demographics, baseline therapy, and whether any change in therapy occurred at the time of the MRI scans. MR images of the affected wrist were obtained with a low-field strength dedicated extremity unit.
    Results: Of the 300 patients, 99 patients (33%) had MRIs that exhibited signs of erosions, joint space narrowing, or bone edema. These patients were classified as MRI-positive. The remaining 201 patients (67%) were classified as MRI-negative. A substantial majority (85%) of MRI-positive patients received a change in their therapeutic regimen, compared with only 9.5% of the MRI-negative patients (p < 0.001). In the 84 MRI-positive patients who had their therapy changed, 65% received a new prescription for a biologic or an increase in the dose of their existing biologic and 34% of the MRI-positive patients received a DMARD. In the 19 MRI-negative patients with a therapeutic change, 11% received a biologic agent and 88% received a DMARD. The major limitation of this study is that it was a retrospective analysis and the assessments of MRI findings were qualitative.
    Conclusion: In this large population of RA patients, there was an association between MRI detection of joint space narrowing, erosions, and/or bone edema and change in therapeutic management.
    MeSH term(s) Adolescent ; Adult ; Aged ; Aged, 80 and over ; Arthritis, Rheumatoid/diagnosis ; Arthritis, Rheumatoid/therapy ; Biomarkers/blood ; Female ; Humans ; Magnetic Resonance Imaging/methods ; Male ; Middle Aged ; Retrospective Studies ; Serologic Tests
    Chemical Substances Biomarkers
    Language English
    Publishing date 2007-05-08
    Publishing country England
    Document type Evaluation Studies ; Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 80296-7
    ISSN 1473-4877 ; 0300-7995
    ISSN (online) 1473-4877
    ISSN 0300-7995
    DOI 10.1185/030079907x178892
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 955: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (1.OG)
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  10. Article: The benefit/risk profile of TNF-blocking agents: findings of a consensus panel.

    Hochberg, Marc C / Lebwohl, Mark G / Plevy, Scott E / Hobbs, Kathryn F / Yocum, David E

    Seminars in arthritis and rheumatism

    2005  Volume 34, Issue 6, Page(s) 819–836

    Abstract: Objective: To review the benefits and risks associated with the use of the tumor necrosis factor (TNF)-blockers in various indications (eg, rheumatoid arthritis [RA], Crohn's disease [CD], psoriasis).: Methods: The members of the consensus panel were ...

    Abstract Objective: To review the benefits and risks associated with the use of the tumor necrosis factor (TNF)-blockers in various indications (eg, rheumatoid arthritis [RA], Crohn's disease [CD], psoriasis).
    Methods: The members of the consensus panel were selected based on their expertise. Centocor, Inc provided an educational grant to the Center for Health Care Education to facilitate the consensus panel. Peer-reviewed articles discussing clinical studies and clinical experiences with TNF-blockers form the basis of this review. Emerging data that have not been peer-reviewed are also included.
    Results: The TNF-blockers infliximab, etanercept, and adalimumab are all approved for treatment of RA. All 3 are effective, and there are currently no published data from head-to-head clinical trials to support using 1 agent over another. Preliminary data from small, retrospective studies indicate that switching among agents to overcome inadequate efficacy or poor tolerability is beneficial in some patients. The only TNF-blocker currently approved for the induction and maintenance of remission in CD is infliximab. Preliminary data indicate that etanercept and infliximab are effective in treating psoriasis. Some risks associated with TNF-blockers have become apparent, including congestive heart failure, demyelinating diseases, and systemic lupus erythematosus, but in most cases can be identified and managed. Several of these risks (eg, lymphoma and serious infections) are associated with either the condition per se or the concomitant medication use. Simple screening procedures help manage the risk of tuberculosis infection; however, it is recommended that physicians and patients be alert to the development of any new infection so that appropriate treatment may be initiated promptly. Rare infusion reactions, particularly with infliximab, may also be effectively managed.
    Conclusion: TNF-blockers are effective and may be safely used for short- and long-term management of RA or CD. TNF-blockers also show efficacy in other emerging indications.
    MeSH term(s) Adalimumab ; Antibodies, Monoclonal/adverse effects ; Antibodies, Monoclonal, Humanized ; Antirheumatic Agents/adverse effects ; Etanercept ; Female ; Humans ; Immunoglobulin G/adverse effects ; Infliximab ; Male ; Middle Aged ; Receptors, Tumor Necrosis Factor ; Rheumatic Diseases/drug therapy ; Risk Assessment ; Tumor Necrosis Factor-alpha/antagonists & inhibitors
    Chemical Substances Antibodies, Monoclonal ; Antibodies, Monoclonal, Humanized ; Antirheumatic Agents ; Immunoglobulin G ; Receptors, Tumor Necrosis Factor ; Tumor Necrosis Factor-alpha ; Infliximab (B72HH48FLU) ; Adalimumab (FYS6T7F842) ; Etanercept (OP401G7OJC)
    Language English
    Publishing date 2005-06
    Publishing country United States
    Document type Consensus Development Conference ; Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ZDB-ID 120247-9
    ISSN 1532-866X ; 0049-0172
    ISSN (online) 1532-866X
    ISSN 0049-0172
    DOI 10.1016/j.semarthrit.2004.11.006
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