Abstract:
:Variable selection is a procedure used to select the most important features to obtain as much information as possible from a reduced amount of features. The selection stage is crucial. The subsequent design of a quantitative structure-activity relationship (QSAR) model (regression or discriminant) would lead to poor performance if little significant features are selected. In drug design modern era, by the means of combinatorial chemistry and high throughput screening, an unprecedented amount of experimental information has been generated. In addition, many molecular descriptors have been defined in the last two decays. All this information can be analyzed by QSAR techniques using adequate statistical procedures. These techniques and procedures should be fast, automated, and applicable to large data sets of structurally diverse compounds. For that reason, the identification of the best one seems to be a very difficult task in view of the large variable selection techniques existing nowadays. The intention of this review is to summarize some of the present knowledge concerning to variable selection methods applied to some well-known statistical techniques such as linear regression, PLS, kNN, Artificial Neural Networks, etc, with the aim to disseminate the advances of this important stage of the QSAR building model.
journal_name
Curr Top Med Chemjournal_title
Current topics in medicinal chemistryauthors
González MP,Terán C,Saíz-Urra L,Teijeira Mdoi
10.2174/156802608786786552subject
Has Abstractpub_date
2008-01-01 00:00:00pages
1606-27issue
18eissn
1568-0266issn
1873-4294journal_volume
8pub_type
杂志文章,评审abstract::Several strategies used in the rational design and synthesis of fluorinated compounds as potential therapeutic agents are reviewed. Applications of fluorine substitution in empirical SAR studies for lead development also are discussed, along with the implications with respect to fluorine target interactions that can b...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802606777951073
更新日期:2006-01-01 00:00:00
abstract::Glucuronidation has been recognized as an important clearance mechanism in humans. Therefore, knowledge about the contribution of glucuronidation to clearance of drug candidates is of great value in early drug development. In this article, we discuss the recent progress made to predict in vivo glucuronidation paramete...
journal_title:Current topics in medicinal chemistry
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abstract::Cyclic peptide scaffolds are key components of signal transduction pathways in both prokaryotic and eukaryotic organisms since they act as chemical messengers that activate or inhibit specific cognate receptors. In prokaryotic organisms these peptides are utilized in non-essential pathways, such as quorum sensing, tha...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026618666180518090705
更新日期:2018-01-01 00:00:00
abstract:AIM:The aim of this study is to synthesize, characterize and biological evaluation of 3-ethyl 5- methyl2-(2-aminoethoxy)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate derivatives. BACKGROUND:An efficient synthesis of two series of novel carbamate and sulfonamide derivatives of amlodipine, 3-ethyl 5-methyl 2...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026619666191105100959
更新日期:2019-01-01 00:00:00
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802610790411027
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journal_title:Current topics in medicinal chemistry
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更新日期:2017-01-01 00:00:00
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2011-01-01 00:00:00
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026619666191026105308
更新日期:2019-01-01 00:00:00
abstract::Thiosemicarbazones (TSCNs) constitute a broad family of compounds (R1R2C=N-NH-C(S)- NR3R4), particularly attractive because many of them display some biological activity against a wide range of microorganisms and cancer cells. Their activity can be related to their electronic and structural properties, which offer a r...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026620666201022144004
更新日期:2021-01-01 00:00:00
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2009-01-01 00:00:00
abstract::Transition metal complexes with terpyridine ligands have attracted a widespread interest with respect to biomedical applications: [(tpy)PtCl]Cl and [(tpy)RuCl(3)] are potent anti-tumor agents with activities comparable to those of cisplatin and carboplatin. The Ru(II) complexes feature a high potential as reactive pro...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802612799078919
更新日期:2012-01-01 00:00:00
abstract::In the last few years, there has been a great increase in our understanding of pain mechanisms. Given the complexity of the mechanisms involved in pain modulation, it is surprising that the pharmacological control of pain through the application of relatively simple analgesics can be effective. Nevertheless, the appli...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/156802606778522195
更新日期:2006-01-01 00:00:00
abstract::Over the last decade, a number of computational methods have been developed, which attempt to evaluate the thermodynamic properties of individual water molecules at the solute-solvent interface, in order to assess contributions to protein-ligand binding. In some cases, these tools tell us what we already know, e.g. th...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026617666170427095035
更新日期:2017-01-01 00:00:00
abstract::The task of rationally designing vaccines that can effectively impact on the survival of cancer patients remains challenging. Monoclonal antibodies and T cell receptors have proven to be viable templates for the application of pharmacophore design principles to develop antigens and immunogens as these immune system mo...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/156802605774370928
更新日期:2005-01-01 00:00:00
abstract::In recent times, the novel concept of generating hybrid molecules by pharmacophoric hybridisation approach is fast becoming an alternative to other existing strategies of drug development. These hybrids also known as 'dual drugs' or 'double drugs' are especially found to be effective in overcoming drug resistance prob...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026614666140808125728
更新日期:2014-01-01 00:00:00
abstract::Tuberculosis (TB) is caused by the bacterium Mycobacterium tuberculosis and is a common infectious disease with high mortality and morbidity. The increasing prevalence of drug-resistant strains of TB presents a major public health problem. Due to the lack of effective drugs to treat these drug-resistant strains, the d...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026613666131113155042
更新日期:2014-01-01 00:00:00
abstract::Neuronal nicotinic acetylcholine ion channel receptors (nAChRs) exist as several subtypes and are involved in a variety of functions and disorders of the central nervous system (CNS), such as Alzheimer's and Parkinson's diseases. The lack of reliable information on the 3D structure of nAChRs prompted us to focus effor...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/1568026043451384
更新日期:2004-01-01 00:00:00
abstract::Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death. As hERG safety testing is a mandatory FDArequired procedure, there is a considerable interest for developing predictive computational tools to...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026614666140506124442
更新日期:2014-01-01 00:00:00
abstract::With the global aging population, Alzheimer's disease, Parkinson's disease and mild cognition impairment are increasing in prevalence. The success of rapamycin as an agent to extend lifespan in various organisms, including mice, brings hope that chronic mTOR inhibition could also refrain age-related neurodegeneration....
journal_title:Current topics in medicinal chemistry
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更新日期:2015-01-01 00:00:00
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journal_title:Current topics in medicinal chemistry
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章
doi:10.2174/1568026620666200922115109
更新日期:2020-01-01 00:00:00
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2015-01-01 00:00:00
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journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2016-01-01 00:00:00
abstract::There are several significant setbacks including limited bioavailability, high clearance, and further current therapies require higher and frequent dosing to gain desired therapeutic effects. Nanomedicines have been widely investigated for rheumatoid arthritis (RA). Though, higher doses also increase the incidence of ...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2017-01-01 00:00:00
abstract::Cells rely on several transition metals to regulate a wide range of metabolic and signaling functions. The diversity and efficiency of their physiological functions are derived from atomic properties that are specific to transition metals, most notably an incomplete inner valence subshell. These properties impart upon...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2001-12-01 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
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更新日期:2007-01-01 00:00:00
abstract::Coumarins are natural products characterized as 1,2 benzopyrones widely distributed in plants, as well as, in many species of fungi and bacteria. Nowadays, many synthetic procedures allow the discovery of coumarins with expanded chemical space. The ability to exert noncovalent interactions with many enzymes and recept...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2018-01-01 00:00:00
abstract::Antimicrobial peptides (AMPs) are a class of peptides found across a wide array of organisms that play key roles in host defense. AMPs induce selective death in target cells and orchestrate specific or nonspecific immune responses. Many AMPs exhibit native anticancer activity in addition to antibacterial activity, and...
journal_title:Current topics in medicinal chemistry
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abstract::Cancer cells alter their metabolism to support the uninterrupted supply of biosynthetic molecules required for continuous proliferation. Glucose metabolism is frequently reprogrammed in several tumors in addition to fatty acid, amino acid and glutamine metabolism. Pyruvate Dehydrogenase Kinase (PDK) is a gatekeeper en...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2018-01-01 00:00:00
abstract::In 2010, the National Institutes of Health (NIH) established the Therapeutics for Rare and Neglected Diseases (TRND) program within the National Center for Advancing Translational Sciences (NCATS), which was created to stimulate drug discovery and development for rare and neglected tropical diseases through a collabor...
journal_title:Current topics in medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2014-01-01 00:00:00