Abstract:
:Virtual screening for active compounds has become an essential step within the drug development pipeline. The computer based prediction of compound binding modes is one of the most time and cost efficient methods for screening ligand libraries and enrich results of potential drugs. Here we present an overview about currently available online resources regarding compound databases, docking applications, and science gateways for drug discovery and virtual screening, in order to help structural biologists in choosing the best tools for their analysis. The appearance of the user interface, authentication and security aspects, data management, and computational performance will be discussed. We anticipate a broad overview about currently available solutions, guiding computational chemists and users from related fields towards scientifically reliable results.
journal_name
Curr Drug Targetsjournal_title
Current drug targetsauthors
Krüger J,Thiel P,Merelli I,Grunzke R,Gesing Sdoi
10.2174/1389450117666160201105806subject
Has Abstractpub_date
2016-01-01 00:00:00pages
1649-1660issue
14eissn
1389-4501issn
1873-5592pii
CDT-EPUB-73355journal_volume
17pub_type
杂志文章,评审abstract::Phytometabolites are functional elements derived from plants and most of them exhibit therapeutic characteristics such as anti-cancer, anti-inflammatory and anti-oxidant effects. Phytometabolites exert their anti-cancer effect by targeting multiple signaling pathways. One of the remarkable phenomena targeted by phytom...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450117666160401124842
更新日期:2017-01-01 00:00:00
abstract::Excessive production of reactive oxygen species is an important mechanism underlying the pathogenesis of diabetes associated macrovascular and microvascular complications including diabetic nephropathy. Diabetic nephropathy is characterized by glomerular enlargement, early albuminuria and progressive glomerulosclerosi...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450115666140321120635
更新日期:2014-05-01 00:00:00
abstract:BACKGROUND:Different clinical studies have given inconsistent results on whether the use of antipsychotics increases the risk of thromboembolism. In this paper, we reviewed all relevant literature to provide suggestions for clinical diagnosis and treatment. METHODS:PubMed, Web of Science, EMBASE, MEDLINE, Cochrane and...
journal_title:Current drug targets
pub_type: 杂志文章
doi:10.2174/1389450121666200422084414
更新日期:2020-01-01 00:00:00
abstract::Tumor necrosis factor (TNF)-related apoptosis-inducing ligand (TRAIL) is a natural protein expressed in a wide range of tissues in our body. It is a promising anti-cancer agent due to its selective killing of cancer cells, rendering normal cells unharmed. However, resistance occurs either intrinsically or develops ove...
journal_title:Current drug targets
pub_type: 杂志文章
doi:10.2174/1389450121666200302124426
更新日期:2020-01-01 00:00:00
abstract::The development of databases devoted to biological information opened the possibility to integrate, query and analyze biological data obtained from several sources that otherwise would be scattered through the web. Several issues arise in the handling of biological information, mainly due to the diversity of biologica...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945009787581195
更新日期:2009-03-01 00:00:00
abstract::Epidemiological studies provide a growing number of evidences that chronic exposure to relatively low levels of cadmium (Cd), nowadays taking place in industrialized countries, may cause health hazard. Thus, growing interest has been focused on effective ways of protection from adverse effects of exposure to this heav...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450116666150506114336
更新日期:2016-01-01 00:00:00
abstract::Type 2 diabetes, which has dramatically increased during the last decade normally results from a combination of pancreatic beta cell dysfunction and insulin resistance. One of the most recent risk factors identified for type 2 diabetes is a sub-optimal fetal and neonatal environment. Numerous human epidemiological stu...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945007781386866
更新日期:2007-08-01 00:00:00
abstract::Anticancer peptide (ACP) is a kind of small peptides that can kill cancer cells without damaging normal cells. In recent years, ACP has been pre-clinically used for cancer treatment. Therefore, accurate identification of ACPs will promote their clinical applications. In contrast to labor-intensive experimental techniq...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450119666180801121548
更新日期:2019-01-01 00:00:00
abstract::A major focus has developed for the discovery of proregenerative and neuroprotective therapeutic agents to help the millions of Americans who receive a CNS injury annually. Tribulations have been encountered along the way due to the complicated set of pathways that are initiated post-injury. To target this complicated...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450111314070003
更新日期:2013-06-01 00:00:00
abstract::The sphingomyelin (SM) pathway is an ubiquitous and evolutionarily conserved signaling system in which ceramide (CA), generated from SM by the action of various isoforms of sphingomyelinases (SMases) functions as an important second messenger. Recent evidence suggests that branching pathways of sphingolipid metabolism...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450003349272
更新日期:2000-09-01 00:00:00
abstract::The use of imatinib, second and third generation ABL tyrosine kinase inhibitors (TKI) (i.e. dasatinib, nilotinib, bosutinib and ponatinib) made CML a clinically manageable and, in a small percentage of cases, a cured disease. TKI therapy also turned CML blastic transformation into a rare event; however, disease progre...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450117666160615074120
更新日期:2017-01-01 00:00:00
abstract::Heme oxygenase-1 (HO-1) metabolizes heme to generate carbon monoxide (CO), biliverdin, and iron. Biliverdin is subsequently metabolized to bilirubin by biliverdin reductase. HO-1 has recently emerged as a promising therapeutic target in the treatment of vascular disease. Pharmacological induction or gene transfer of H...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450111009011504
更新日期:2010-12-01 00:00:00
abstract::The recent marketing of two selective cyclooxygenase-2 (COX-2) inhibitors, celecoxib and rofecoxib is remarkable considering that COX-2 was only discovered eight years ago as a growth factor- and cytokine-inducible gene. Concomitant with these pharmaceutical successes is the advances in our understanding of the molecu...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450013348830
更新日期:2001-03-01 00:00:00
abstract::Inflammation is a risk factor for cancer development in several tissues. In the colorectum, inflammatory bowel disease (ulcerative colitis and Crohn's disease) is a longstanding inflammatory disease with increased risk for colorectal cancer (CRC). Several molecular events involving in chronic inflammatory process cont...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945012804545452
更新日期:2012-12-01 00:00:00
abstract::Over the past years, there was an explosion in the knowledge of the protein target and molecular mechanism associated with various disease types and in the new research of drugs of natural origin. The key idea is to evaluate bioactive natural products interacting with protein domains of different genetic origin but st...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945011794815284
更新日期:2011-03-01 00:00:00
abstract::Malignant pleural mesothelioma (MPM) is a remarkably aggressive thoracic malignancy with a limited survival of only 5-12 months. However, MPM still remains unresponsive to conventional standards of treatment, including pleurectomy and decortication, extrapleural pneumonectomy for resectable disease with or without che...
journal_title:Current drug targets
pub_type: 杂志文章
doi:10.2174/1389450121666200719011234
更新日期:2020-01-01 00:00:00
abstract::The rates of erectile dysfunction (ED) in heart failure (HF) are extremely high. Limited capacity of patients with HF to exercise and coronary artery disease are considered to be the main causative mechanisms. Both HF and ED are associated with increased levels of proinflammatory cytokines, such as tumor necrosis fact...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450116666150420145757
更新日期:2015-01-01 00:00:00
abstract::The aim of the present article is to review the indications, the monitoring and the complications of sedation in the post-anaesthesia care unit (PACU). In this setting, sedation is often an unwanted side effect of anaesthetic drugs that delay discharge, however it could be specifically indicated. Such indications incl...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945005774574542
更新日期:2005-11-01 00:00:00
abstract::Thrombomodulin (TM) is a type 1 membrane bound glycoprotein that has a C-type lectin domain at its Nterminus, 6 copies of the epidermal growth factor-like (EGF) motif and serine/threonine rich domain carrying a glycosoaminoglycan external to the membrane. TM binds thrombin changing thrombin's substrate specificity fro...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945012799424606
更新日期:2012-03-01 00:00:00
abstract::Atherosclerosis is now widely appreciated to represent a chronic inflammatory reaction of the vascular wall in response to dyslipidemia and endothelial distress involving the inflammatory recruitment of leukocytes and the activation of resident vascular cells. The proliferative response of smooth muscle cells critical...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945010791591377
更新日期:2010-08-01 00:00:00
abstract::The adenosine pathway is a powerful evolutionarily selected mechanism aimed at a fine modulation of inflammatory responses and protection of tissues from injuries. Adenosine exerts its modulatory effects via interaction with G protein-coupled receptors, designated as A(1), A(2A), A(2B) and A(3). In this regard, extrac...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945012800564095
更新日期:2012-06-01 00:00:00
abstract::Candida species, in particular C. albicans, represent a major threat to immunocompromised patients. Able to exist as a commensal on mucosal surfaces of healthy individuals, these opportunistic fungi frequently cause superficial infections of mucosae and skin. Furthermore, in hospital settings, Candida species may caus...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945005774912735
更新日期:2005-12-01 00:00:00
abstract:BACKGROUND:Some kinds of cations and anions are contained in body fluids such as blood, interstitial fluid, gastrointestinal juice, and tears at relatively high concentration. Ionresponsive drug delivery is available to design the unique dosage formulations which provide optimized drug therapy with effective, safe and ...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450117666160527142138
更新日期:2018-02-08 00:00:00
abstract::The use of predictive biomarkers provides potential individualized cancer therapeutic options to prevent therapy failure as well as serious toxicities. Several recent studies showed that predictive and prognostic biomarkers are a notable personalized strategy to improve patients' care in several cancers. Trabectedin (...
journal_title:Current drug targets
pub_type: 杂志文章
doi:10.2174/1389450121666200128161733
更新日期:2020-01-01 00:00:00
abstract::Colorectal cancer (CRC) is one of the most common cancers worldwide. In developed countries, its mortality remains high, yet the prevalence has established owing to effective screening programs; however due to the westernization of lifestyle, the incidences in many other countries have increased. Although the treatmen...
journal_title:Current drug targets
pub_type: 杂志文章
doi:10.2174/1389450120666191112141901
更新日期:2020-01-01 00:00:00
abstract::Various strategies for the use of zein for controlled drug release have been investigated and reported in the literature, especially engineering strategies for using zein conjugates to enhance oral bioavailability and targeted delivery, which has attracted interest in recent research. Although still limited, the abili...
journal_title:Current drug targets
pub_type: 杂志文章
doi:10.2174/1389450120666190913124629
更新日期:2020-01-01 00:00:00
abstract:BACKGROUND:The mitochondria may very well determine the final commitment of the cell to death, particularly in times of energy stress. Cancer chemotherapeutics such as the anthracycline doxorubicin perturb mitochondrial structure and function in tumour cells, as evidenced in osteosarcoma, for which doxorubicin is used ...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/1389450116666150416115852
更新日期:2018-01-01 00:00:00
abstract:BACKGROUND:It becomes increasingly evident that the SARS-CoV-2 infection is not limited to the respiratory system. In addition to being a target of the virus, the kidney also seems to have a substantial influence on the outcomes of the disease. METHODS:Data was obtained by a comprehensive and non-systematic search in ...
journal_title:Current drug targets
pub_type: 杂志文章
doi:10.2174/1389450121999201013151300
更新日期:2021-01-01 00:00:00
abstract::In this review we focus on the impact of genetic admixture on pharmacogenomics in the American continent, where five centuries of intermarriage between Amerindians, European and Africans, resulted in the extensive population heterogeneity observed nowadays. We compare two alternative views of human genomic variation, ...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945006779025392
更新日期:2006-12-01 00:00:00
abstract::The incidence of inflammatory bowel disease (IBD; Crohn's disease, ulcerative colitis) is highest during the peak reproductive years, hence the increased concern with the safety of IBD drugs during pregnancy. Over the past 11 years, anti-TNF-alpha antibody therapy has emerged as a treatment approach for refractory IBD...
journal_title:Current drug targets
pub_type: 杂志文章,评审
doi:10.2174/138945010790309885
更新日期:2010-02-01 00:00:00