Abstract:
:The drug discovery process in general is a very resource intensive undertaking that has existed for a very long time. In the last two decades, performing molecular simulations that determine the level of interaction between a protein and ligand have been refined to the point where they are now an essential part of the drug discovery process. These simulations serve to reduce the time to discovery and improve the positive "hit" rates when screening for molecule with biological activity. As a result, the chemical search space is greatly reduced in silico, prior to any in vitro experiments that validate the results. Recently, there have been many advances in computer science technologies that have improved the virtual screening process. This paper will give a brief overview of the virtual screening process and then summarize the current state-of-the-art technologies applied to virtual screenings. Both biomedical researchers and computer scientists can use this review as a guide to the implementation requirements for computational resources of virtual screening.
journal_name
Curr Pharm Desjournal_title
Current pharmaceutical designauthors
Haga JH,Ichikawa K,Date Sdoi
10.2174/1381612822666160414142530subject
Has Abstractpub_date
2016-01-01 00:00:00pages
3576-84issue
23eissn
1381-6128issn
1873-4286pii
CPD-EPUB-74999journal_volume
22pub_type
杂志文章,评审abstract::Naoxintong (NXT), a Chinese Materia Medica standardized product, extracted from 16 various kinds of Chinese traditional herbal medicines including Salvia miltiorrhiza, Angelica sinennsis, Astragali Radix, is clinically effective in treating atherosclerosisrelated diseases. Here, we tested the hypothesis that the anti-...
journal_title:Current pharmaceutical design
pub_type: 杂志文章
doi:10.2174/1381612811319330008
更新日期:2013-01-01 00:00:00
abstract::"Molecular recognition" is one of the most important molecular processes for living systems in order to maintain their life, since most of the biological functions are initiated with the process. Understanding of the process is also important for designing a new drug. Firstly, it is important to find a target of a dru...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/138161211796355100
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abstract::A review of the Electron-Conformational (EC) method of pharmacophore (Pha) identification and quantitative bioactivity prediction in drug design and toxicology is presented, which includes the latest advances and improvements of the method as a whole and details of its realization with illustration of results. In the ...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612033454586
更新日期:2003-01-01 00:00:00
abstract::Unlike other neuroinflammatory disorders, like Parkinson's disease, Huntington's disease and multiple sclerosis, little is still known of the role of the endocannabinoid system in Alzheimer's disease (AD). This is partly due to the poor availability of animal models that are really relevant to the human disease, and t...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/138161208785740027
更新日期:2008-01-01 00:00:00
abstract::Atherosclerosis is a multifactorial and long-lasting process in humans. Therefore, animal models where more rapid changes occur can be useful for the study of this process. Among such models are the apolipoprotein (apo) E knock out mice. Apo E deficient mice show impaired clearing of plasma lipoproteins and they devel...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/138161208783497769
更新日期:2008-01-01 00:00:00
abstract::Bisphosphonates are widely use for pathologies such as osteoporosis, Paget's disease or bone metastasis. However, their potent antiresorptive properties open new therapeutic opportunities for other conditions associated with an increased focal or systemic bone remodelling. Moreover, apart from their antiresorptive act...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/138161210793563626
更新日期:2010-01-01 00:00:00
abstract:AIMS:To compare the efficacy of pemafibrate (PF) and fenofibrate (FF) in treating dyslipidemia. METHODS:A comprehensive search was performed on the public database to identify relevant randomized controlled trials (RCTs), which compared the effects of PF and FF treatment in lipid parameters among patients with dyslipi...
journal_title:Current pharmaceutical design
pub_type: meta分析
doi:10.2174/1381612825666191126102943
更新日期:2019-01-01 00:00:00
abstract::The understanding of cytokine networks and the exploitation of these networks for the treatment of immune and inflammatory diseases as well as cancer depend on in vivo delivery of cytokines. Due to instability of recombinant cytokine proteins, investigators have employed cytokine-encoding gene therapy vectors to induc...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612003400551
更新日期:2000-04-01 00:00:00
abstract::All common contributing factors to epilepsy such as trauma, malignancies and infections are accompanied by different levels of central nervous system inflammation that in turn have been associated with the occurrence of seizure. Emerging data from human brain tissue and experimental models of epilepsy support the prop...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612811319380009
更新日期:2013-01-01 00:00:00
abstract::Oral epithelium is a stratified squamous epithelium that functions as the barrier between the outside environment and the host. In the oral cavity, epithelial tissues are constantly exposed to a variety of bacteria, but most individuals maintain healthy homeostasis. Epithelial cells contribute to the innate host respo...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/138161207782110435
更新日期:2007-01-01 00:00:00
abstract::Although the obesity epidemic is constantly expanding at very high costs for health care systems, the currently available options for the pharmacotherapy of obesity are very limited. This is not due to lack of interest or research on the subject but rather to the poor efficacy and/or safety profile of the majority of ...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/13816128113199990302
更新日期:2013-01-01 00:00:00
abstract:BACKGROUND:The integrin family receptors stimulate the cellular proliferation and migration through the focal adhesion pathway by the activation of PTK2, VASP and TSP1 proteins. The purpose of this study was to investigate the integrin-ligated motifs through the activation of focal adhesion pathway. METHODS:A chimeric...
journal_title:Current pharmaceutical design
pub_type: 杂志文章
doi:10.2174/1381612826666200311125325
更新日期:2020-01-01 00:00:00
abstract::The pharmacophore concept is central to the rational drug design and discovery process. Traditionally, a pharmacophore is defined as a specific three-dimensional (3D) arrangement of chemical functional groups found in active molecules, which are characteristic of a certain pharmacological class of compounds. Herein, b...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612013397834
更新日期:2001-05-01 00:00:00
abstract::Colchicine is a lipophilic alkaloid drug, which exhibits ant-inflammatory and anti-fibrotic properties. Cardinal mechanisms of action of colchicine are the disruption of the microtubule system and the inhibition of neutrophil adhesion and recruitment. Colchicine is indicated in the prevention and treatment of gouty ar...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612824666180123101313
更新日期:2018-01-01 00:00:00
abstract::Drug-induced photosensitivity of the skin is drawing increasing attention. In past few decades, photosensitivity has been reported with an array of drugs, and is now recognized as a noteworthy medical problem by clinicians, regulatory authorities and pharmaceutical industry. The photosensitivity is of two types i.e., ...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612822666151209151408
更新日期:2016-01-01 00:00:00
abstract::Methicillin-resistant Staphylococcus aureus (MRSA) remains the single biggest challenge in infectious disease in the civilized world. Moreover, vancomycin resistance is also spreading, leading to fears of untreatable infections as were common in ancient times. Molecular microbiology and bioinformatics have revealed ma...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612821666150310101851
更新日期:2015-01-01 00:00:00
abstract::Mechanical loading provides an anabolic stimulus for bone. More importantly, the mechanosensing apparatus in bone directs osteogenesis to where it is most needed for improving bone strength. The biological processes involved in bone mechanotransduction are poorly understood and further investigation of the molecular m...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612043383755
更新日期:2004-01-01 00:00:00
abstract:BACKGROUND:Carbon dioxide (CO2) exists in nature around us. In the middle of the 20th century, the intraluminal injection of CO2 demonstrated similar results to those of Digital Subtraction Angiography (DSA) with an iodinated contrast agent (ICA). Since then, the technology behind CO2 DSA has developed significantly. ...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612825666191209124911
更新日期:2019-01-01 00:00:00
abstract:BACKGROUND:The failing heart is characterized by a depleted metabolic energy reserve and the upregulation of several molecular mechanisms leading to cardiac hypertrophy, inflammation, fibrosis, angiogenesis, and apoptosis. Dietary or non-dietary supplementation of vitamins could potentially benefit energy balance. OBJ...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612823666170321094711
更新日期:2017-01-01 00:00:00
abstract::Heat shock proteins (HSPs) are involved in a number of cellular processes, including cell cycle, growth, and survival, apoptosis, stress responses, angiogenesis, and oncogenesis. Among the characterized HSPs, the molecular chaperone HSP90 has emerged as an exciting molecular target for cancer therapy since its discove...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:
更新日期:2013-01-01 00:00:00
abstract::Oxidative processes exert a fundamental regulatory function during pregnancy. It depends on the influence of oxygen, nitric oxide, reactive oxygen species and reactive nitrogen species metabolic pathways upon the vascular changes in the maternal organism, as well as on the regulation of uterine and cervical tone throu...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612054065747
更新日期:2005-01-01 00:00:00
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journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612822666160216150956
更新日期:2016-01-01 00:00:00
abstract::The complete DNA sequence of the human genome and of several related mammals are now available, due to the investments of enormous resources and advances in sequencing technology. Novel technologies have been developed to compare multiple genomes with each other, thus specifying regions of sequence similarity among ma...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
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更新日期:2006-01-01 00:00:00
abstract::Histone deacetylases (HDACs) are important enzymes that effect post-translational modifications of proteins by altering the acetylation state of lysine residues. HDACs control epigenetic changes that trigger cell transformation and proliferation of transformed cells associated with many diseases. These enzymes are val...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:
更新日期:2012-01-01 00:00:00
abstract:BACKGROUND:Lipid nanoparticles have attracted increased degree of scientific and commercial attention in the last decade. The lipidic nanoparticles have emerged as a potential alternative to other nano-scale systems due to their various advantages over them and also due to overcoming the shortcomings of the already ava...
journal_title:Current pharmaceutical design
pub_type: 杂志文章
doi:10.2174/1381612823666171122104216
更新日期:2017-11-21 00:00:00
abstract::Food proteins contain latent biofunctional peptide sequences within their primary structures which may have the ability to exert a physiological response in vivo. A large range of biofunctional peptides have been isolated from food proteins including opioid, immunomodulatory, antimicrobial, mineral binding, growth and...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/138161207780363068
更新日期:2007-01-01 00:00:00
abstract::Helicobacter pylori infection causes progressive damage to gastric mucosa and results in serious disease such as peptic ulcer disease, MALT lymphoma, or gastric adenocarcinoma in 20% to 30% of patients. The current approach is to make a firm diagnosis, give combination antibiotic and antisecretory therapy, and confirm...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
doi:10.2174/1381612003399077
更新日期:2000-10-01 00:00:00
abstract::DAP12 is a novel immunoreceptor tyrosine-based activation motifs (ITAM)-bearing transmembrane adapter molecule. This molecule, together with its partner receptor complex molecules including the killer cell activating receptors (KARs), myeloid DAP12 associating lectin-1 (MDL-1), triggering receptor expressed on myeloid...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
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更新日期:2003-01-01 00:00:00
abstract::The rise of multi-drug resistant and extensively drug resistant M. tuberculosis around the world poses a great threat to human health, and necessitates development of new, effective and inexpensive anti-tubercular agents. The availability of knowledge on molecular biology of M. tuberculosis infection coupled with whol...
journal_title:Current pharmaceutical design
pub_type: 杂志文章,评审
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更新日期:2014-01-01 00:00:00
abstract:BACKGROUND:Cancer is the world's second-largest cause of death, with an estimated 9.6 million fatalities in 2018. Malignant tumour (cancer) is caused by a mixture of genetic modifications due to the environmental variables that tend to activate or inactivate different genes, ultimately resulting in neoplastic transform...
journal_title:Current pharmaceutical design
pub_type: 杂志文章
doi:10.2174/1381612826666200701151403
更新日期:2020-01-01 00:00:00