Abstract:
:The computational assessment of drug metabolism has gained considerable interest in pharmaceutical research. Amongst others, machine learning techniques have been employed to model relationships between the chemical structure of a compound and its metabolic fate. Examples for these techniques, which were originally developed in fields far from drug discovery, are artificial neural networks or support vector machines. This paper summarizes the application of various machine learning techniques to predict the interaction between organic molecules and metabolic enzymes. More complex endpoints such as metabolic stability or in vivo clearance will also be addressed. It is shown that the prediction of metabolic endpoints with machine learning techniques has made considerable progress over the past few years. Depending on the procedure used, either classification or quantitative prediction is possible for even large and diverse compound sets. Together with the expanding experimental data basis, these in silico methods have become valuable tools in the drug discovery and development process.
journal_name
Curr Top Med Chemjournal_title
Current topics in medicinal chemistryauthors
Fox T,Kriegl JMdoi
10.2174/156802606778108915subject
Has Abstractpub_date
2006-01-01 00:00:00pages
1579-91issue
15eissn
1568-0266issn
1873-4294journal_volume
6pub_type
杂志文章,评审abstract::Apatamer technology has been around for a quarter of a century and the field had matured enough to start seeing real applications, especially in the medical field. Since their discovery, aptamers rapidly emerged as key players in many fields, such as diagnostics, drug discovery, food science, drug delivery and therape...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026615666150413153717
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abstract::(18)F-labeled amino acids are an important class of imaging agents for positron emission tomography (PET) that target the increased rates of amino acid transport by many tumor cells. This class of tracers is structurally diverse, and the biological and imaging properties of a given (18)F-labeled amino acid depends lar...
journal_title:Current topics in medicinal chemistry
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abstract::Natural quinoline alkaloid camptothecin (CPT) is used for the treatment of colon, lung, breast and ovarian cancers still facing challenges due to low solubility in aqueous and biological fluids. Its lactone form easily converts into a toxic carboxylic form at slightly basic pH, typical in blood and tissue fluid has ra...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026616666160215160426
更新日期:2016-01-01 00:00:00
abstract::Escherichia coli purine nucleoside phosphorylase (PNP) catalyzes the cleavage of 9-(2-deoxy-beta-D-ribofuranosyl)-6-methylpurine (MeP-dR), while human PNP does not. MeP-dR is well tolerated while the cleavage product, 6-methylpurine (MeP), is highly cytotoxic. This clinical profile suggests an anticancer gene therapy ...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802605774463105
更新日期:2005-01-01 00:00:00
abstract::Emergence of drug-resistant viral strains is one of the major milestones and the main cause for the failure of antiretroviral therapy. Combination of different anti-HIV agents has become the standard clinical practice to keep the viral load at low or even undetectable levels and to prevent emergence of virus-drug resi...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026043388600
更新日期:2004-01-01 00:00:00
abstract::Increasing evidence has shown that chemokine receptors may form functional dimers with unique pharmacological profiles. A common practice to characterize such G protein-coupled receptor dimerization processes is to apply bivalent ligands as chemical probes which can interact with both receptors simultaneously. Current...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026614666140827144752
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802605775009757
更新日期:2005-01-01 00:00:00
abstract:: ...
journal_title:Current topics in medicinal chemistry
pub_type: 社论
doi:10.2174/156802661911190725100827
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802611796904870
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026614666141216093337
更新日期:2014-01-01 00:00:00
abstract:AIMS:The need to find new antimicrobial agents to cope with this phenomenon increases. BACKGROUND:Infection diseases are illness caused by different microorganisms, such as bacteria, among those caused by resistant bacteria are associated with greater morbidity, mortality and cost of the treatment than those caused by...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
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abstract::The connection of microbial biosynthetic gene clusters to the small molecule metabolites they encode is central to the discovery and characterization of new metabolic pathways with ecological and pharmacological potential. With increasing microbial genome sequence information being deposited into publicly available da...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026616666151012111046
更新日期:2016-01-01 00:00:00
abstract::During development, Glu receptors and N-methyl-D-aspartate receptors in particular initiate a cascade of signal transduction events and gene expression changes primarily involving Ca(2+) ion-mediated signaling induced by activation of either Ca(2+) ion-permeable receptor channels or voltage-sensitive Ca(2+) ion channe...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802606777323700
更新日期:2006-01-01 00:00:00
abstract::Nitric Oxide (NO) is widely recognized as an important messenger and effector molecule in a variety of biological systems. There is strong evidence from animal models that elevated or lowered NO levels are associated with a variety of pathological states. In nature, NO is synthesised from the amino acid l-arginine by ...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802606775270297
更新日期:2006-01-01 00:00:00
abstract::This review covers recent progress in the discovery of selective glucocorticoid receptor (GR) antagonists. Potential therapeutic applications of selective GR antagonists are described including the pharmacological rationale and, in some cases, clinical evidence that underlies these proposed uses. Disease areas that ar...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802608784535011
更新日期:2008-01-01 00:00:00
abstract::Fragment-based drug discovery (FBDD) needs a biophysical assay to complement, or even replace, biochemical screening. NMR is the best choice for this because NMR delivers many different types of data that impacts medicinal chemistry decisions. There are a multitude of different NMR methods which can be employed to the...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/156802607782341055
更新日期:2007-01-01 00:00:00
abstract::Machine learning (ML) computational methods for predicting compounds with pharmacological activity, specific pharmacodynamic and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties are being increasingly applied in drug discovery and evaluation. Recently, machine learning techniques such as...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026614666140929124203
更新日期:2014-01-01 00:00:00
abstract::Our understanding of glutamatergic transmission in the central nervous system has been greatly expanded with the discovery and investigation of the metabotropic glutamate receptor family. Complementing the ionotropic glutamate-gated ion channels, these G-protein coupled receptors play critical roles in neuronal and gl...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026054750254
更新日期:2005-01-01 00:00:00
abstract::A major strategy used in drug design is the inhibition of enzyme activity. The ability to accurately measure the concentration of the inhibitor which is required to inhibit a given biological or biochemical function by half is extremely important in ranking compounds. Since the concept of the half maximal inhibitory c...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802612800672844
更新日期:2012-01-01 00:00:00
abstract::Thermolysin (TLN) and other thermolysin-like zinc metalloproteinases (TLPs),are important virulence factors for pathogenesis of bacterial infections by suppressing the innate immune system of the host. Therapeutic inhibition ofTLPs is believed to be a novel strategy inthe development of a new generation antibiotics.In...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/156802612803989246
更新日期:2012-01-01 00:00:00
abstract::Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking of the a...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026616666160216155043
更新日期:2016-01-01 00:00:00
abstract::Kynurenic acid (KYNA), one of the metabolites belonging to the kynurenine pathway, has been described as an important neuroprotective compound, its unbalancing being associated with several pathological conditions. In human brain, the majority of KYNA production is sustained by kynurenine aminotransferase II (KAT II)....
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/156802611794863599
更新日期:2011-01-01 00:00:00
abstract::The replication cycle of human immunodeficiency virus (HIV) is divided into an early and a late phase. Most of the steps of the cycle have been targeted in antiviral therapy, although the drugs currently available for clinical use are only effective against two replication enzymes of the virus, either against the reve...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026033451781
更新日期:2003-01-01 00:00:00
abstract::The Rho family small GTPases of the Ras superfamily play key roles in regulating diverse signaling pathways that control a myriad of fundamental cellular processes such as cytoskeletal dynamics, cell cycle progression, gene expression, cell polarity, migration and cell transformation. The Rho GTPases cycle between an ...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802611798281357
更新日期:2011-12-01 00:00:00
abstract::Prenatal alcohol (ethanol) exposure (PAE) is the underlying cause for a variety of birth defects and neurodevelopmental deficits referred to as "Fetal Alcohol Spectrum Disorders (FASD)". The more visible phenotypes caused by PAE include growth retardation, and characteristic craniofacial abnormalities associated with ...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026616666160414124816
更新日期:2017-01-01 00:00:00
abstract::Parkinson's disease (PD) is one of the most prevalent and severe neurodegenerative disease affecting more than 6.1 million people globally. It is characterized by age-related progressive deterioration of neurological functions caused by neuronal damage or neuronal death. During PD, the dopamineproducing cells in the s...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026620666201019112557
更新日期:2020-01-01 00:00:00
abstract::In recent years, relationship between free radicals and oxidative stress with aging, cancer, atherosclerosis, neurodegenerative disorders, diabetes, and inflammatory diseases became increasingly clear. Confirming the role of oxidants in numerous pathological conditions such as cancer, the antioxidants developed as the...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026615666150220120946
更新日期:2015-01-01 00:00:00
abstract::The human tuberculosis (TB) is primarily caused by Mycobacterium tuberculosis (Mtb) that inhabits inside and amidst immune cells of the host with adapted physiology to regulate interdependent cellular functions with intact pathogenic potential. The complexity of this disease is attributed to various factors such as th...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026621999201211200447
更新日期:2020-12-11 00:00:00
abstract::The dynamics of gene expression are regulated by histone acetylases (HATs) and histone deacetylases (HDACs) that control the acetylation state of lysine side chains of the histone proteins of chromatin. The catalytic activity of these two enzymes remodels chromatin to control gene expression without altering gene sequ...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802609788085241
更新日期:2009-01-01 00:00:00
abstract:BACKGROUND:Biofilm is a critical virulence factor associated with the strains of Candida spp. pathogens as it confers significant resistance to the pathogen against antifungal drugs. METHODS:A systematic review of the literature was undertaken by focusing on natural products, which have been reported to inhibit biofil...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026619666191025154834
更新日期:2019-01-01 00:00:00