Results 201 to 210 of about 29,861 (222)
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A new computer program for QSAR‐analysis: ARTE‐QSAR
Journal of Computational Chemistry, 2007AbstractA new computer program has been designed to build and analyze quantitative–structure activity relationship (QSAR) models through regression analysis. The user is provided with a range of regression and validation techniques. The emphasis of the program lies mainly in the validation of QSAR models in chemical applications.
Patrick Bultinck, Sofie Van Damme
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2016
This chapter introduces the basis of computational chemistry and discusses how computational methods have been extended from physical to biological properties, and toxicology in particular, modeling. Since about three decades, chemical experimentation is more and more replaced by modeling and virtual experimentation, using a large core of mathematics ...
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This chapter introduces the basis of computational chemistry and discusses how computational methods have been extended from physical to biological properties, and toxicology in particular, modeling. Since about three decades, chemical experimentation is more and more replaced by modeling and virtual experimentation, using a large core of mathematics ...
openaire +2 more sources
2009
Quantitative Structure-Activity Relationships (QSARs) and Quantitative Structure-Property Relationships (QSPRs) are scientific fields in which the use of chemometric methods is of outstanding importance. Indeed, chemometric methods, as well as statistics and chemoinformatics, are the basic tools for finding mathematical meaningful relationships between
Todeschini, R, Consonni, V, Gramatica, P
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Quantitative Structure-Activity Relationships (QSARs) and Quantitative Structure-Property Relationships (QSPRs) are scientific fields in which the use of chemometric methods is of outstanding importance. Indeed, chemometric methods, as well as statistics and chemoinformatics, are the basic tools for finding mathematical meaningful relationships between
Todeschini, R, Consonni, V, Gramatica, P
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Expert Opinion on Drug Metabolism & Toxicology, 2009
Cytochrome P450 (CYP450) enzymes are predominantly involved in the Phase I metabolism of xenobiotics. Metabolic inhibition and induction can give rise to clinically important drug-drug interactions. Metabolic stability is a prerequisite for sustaining the therapeutically relevant concentrations, and very often drug candidates are sacrificed due to poor
Partha Pratim Roy, Kunal Roy
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Cytochrome P450 (CYP450) enzymes are predominantly involved in the Phase I metabolism of xenobiotics. Metabolic inhibition and induction can give rise to clinically important drug-drug interactions. Metabolic stability is a prerequisite for sustaining the therapeutically relevant concentrations, and very often drug candidates are sacrificed due to poor
Partha Pratim Roy, Kunal Roy
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2015
Antioxidants are substances that protect cells from the damaging effects of oxygen radicals, which are chemicals that play a part in some diseases such as cancer and others. Antioxidants are expected to be promising drugs in the management of these diseases by removing oxidative stress.
Omar Deeb, Mohammad Goodarzi
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Antioxidants are substances that protect cells from the damaging effects of oxygen radicals, which are chemicals that play a part in some diseases such as cancer and others. Antioxidants are expected to be promising drugs in the management of these diseases by removing oxidative stress.
Omar Deeb, Mohammad Goodarzi
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Journal of Molecular Structure: THEOCHEM, 2003
Abstract There are no formal guidelines for the development of quantitative structure–activity relationships (QSARs). However, there are a number of practices that should be avoided. This paper describes the pitfalls in QSAR, and problems that can arise if they occur.
T. Wayne Schultz, Mark T. D. Cronin
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Abstract There are no formal guidelines for the development of quantitative structure–activity relationships (QSARs). However, there are a number of practices that should be avoided. This paper describes the pitfalls in QSAR, and problems that can arise if they occur.
T. Wayne Schultz, Mark T. D. Cronin
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Quantitative Structure-Activity Relationships, 1986
AbstractProblems, specific for QSAR studies of steroids, are reviewed. The attention is drawn to the extensive use of X‐ray structure determinations to assist in weeding‐out chance correlations which arise from the need to use too small series of derivatives and the tendency in older studies to underestimate the flexibility of steroids.A series of ...
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AbstractProblems, specific for QSAR studies of steroids, are reviewed. The attention is drawn to the extensive use of X‐ray structure determinations to assist in weeding‐out chance correlations which arise from the need to use too small series of derivatives and the tendency in older studies to underestimate the flexibility of steroids.A series of ...
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Journal of Chemical Information and Modeling, 2005
Quantitative Structure Activity Relationship (QSAR) is a term describing a variety of approaches that are of substantial interest for chemistry. This method can be defined as indirect molecular design by the iterative sampling of the chemical compounds space to optimize a certain property and thus indirectly design the molecular structure having this ...
Andrzej Bak +3 more
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Quantitative Structure Activity Relationship (QSAR) is a term describing a variety of approaches that are of substantial interest for chemistry. This method can be defined as indirect molecular design by the iterative sampling of the chemical compounds space to optimize a certain property and thus indirectly design the molecular structure having this ...
Andrzej Bak +3 more
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Drug Information Journal, 1984
A good place to look for the answers for the future of Quantitative Structure-Activity Relationships (QSAR) in the discovery of truly new drugs is the subject of organic chemistry. The fact that completely new organic reactions have not been designed from theory suggests that the same is to be expected in drug research. However, this does not mean that
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A good place to look for the answers for the future of Quantitative Structure-Activity Relationships (QSAR) in the discovery of truly new drugs is the subject of organic chemistry. The fact that completely new organic reactions have not been designed from theory suggests that the same is to be expected in drug research. However, this does not mean that
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On the role of polarizability in QSAR
Bioorganic & Medicinal Chemistry, 2005The polarizability of a molecule, an important physical property, is currently attracting our attention particularly in the area of QSAR for chemical-biological interactions. In this report, the polarizability effects on ligand-substrate interactions has been discussed in terms of NVE (number of valence electrons) using additive values for valence ...
Alka Kurup +2 more
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