Results 181 to 190 of about 1,051,632 (234)
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3D-QSAR analysis of sialyltransferase inhibitors
Bioorganic & Medicinal Chemistry, 2003A predictive 3D-QSAR model that correlates the biological activities with the chemical structures of a series of sialyltransferase inhibitors, exemplified by the sugar:nucleotide derivatives, was developed by means of comparative molecular field analysis (CoMFA).
Xiaofang, Wang +5 more
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Quantum Mechanics-Based Properties for 3D-QSAR
Journal of Chemical Information and Modeling, 2013We have used a set of four local properties based on semiempirical molecular orbital calculations (electron density (ρ), hydrogen bond donor field (HDF), hydrogen bond acceptor field (HAF), and molecular lipophilicity potential (MLP)) for 3D-QSAR studies to overcome the limitations of the current force field-based molecular interaction fields (MIFs ...
Ahmed M. El Kerdawy +4 more
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Journal of Computer-Aided Molecular Design, 2004
3D-QSAR is typically used to construct models (1) to predict activities, (2) to illustrate significant regions, and (3) to provide insight into possible interactions. To the contrary, examples are described herein which make it clear that the predictivity of such models remains elusive, that so-called significant regions are subject to the vagaries of ...
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3D-QSAR is typically used to construct models (1) to predict activities, (2) to illustrate significant regions, and (3) to provide insight into possible interactions. To the contrary, examples are described herein which make it clear that the predictivity of such models remains elusive, that so-called significant regions are subject to the vagaries of ...
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E-state fields: Applications to 3D QSAR
Journal of Computer-Aided Molecular Design, 1996The derivation of a new 3D QSAR field based on the electrotopological state (E-state) formalism is described. A complementary index and its associated field, the HE-state, describing the polarity of hydrogens is also defined. These new fields are constructed from a nonempirical index that incorporates electronegativity, the inductive influence of ...
Glen Eugene Kellogg +3 more
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SAMFA: Simplifying Molecular Description for 3D-QSAR
Journal of Chemical Information and Modeling, 2008In this paper we consider the following question: How much can we simplify molecular description without sacrificing too much quality of 3D-QSAR models. We compare the performance of the newly developed Simple Atom Mapping Following Alignment (SAMFA) descriptors with CoMFA using nine different data sets from the literature, by using three regression ...
John Manchester, Ryszard Czerminski
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3D QSAR Methods: Phase and Catalyst Compared.
ChemInform, 2007AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
David A. Evans 0002 +3 more
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2003
The belief that there is a direct relationship between chemical structure and biological activity of therapeutic agents is fundamental to the field of medicinal chemistry. Indeed, the efforts of early medicinal chemists focused on well-defined structural modifications to active lead compounds as molecules were developed into drugs.
Glen E, Kellogg, Simon F, Semus
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The belief that there is a direct relationship between chemical structure and biological activity of therapeutic agents is fundamental to the field of medicinal chemistry. Indeed, the efforts of early medicinal chemists focused on well-defined structural modifications to active lead compounds as molecules were developed into drugs.
Glen E, Kellogg, Simon F, Semus
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QSAR & Combinatorial Science, 2003
Abstract3D QSAR data analysis typically deals with large numbers of descriptors and various methods have been used to cope with this multivariate problem. One popular method, CoMFA, makes use of Partial Least Squares (PLS) regression. Alternative methods of data analysis to PLS have been explored including artificial neural networks (ANN).
David J. Livingstone +1 more
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Abstract3D QSAR data analysis typically deals with large numbers of descriptors and various methods have been used to cope with this multivariate problem. One popular method, CoMFA, makes use of Partial Least Squares (PLS) regression. Alternative methods of data analysis to PLS have been explored including artificial neural networks (ANN).
David J. Livingstone +1 more
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3D QSAR study of the toxicity of trichothecene mycotoxins
European Journal of Medicinal Chemistry, 2009Trichothecene mycotoxins, toxic natural products of fungi from the family Hypocreaceae, are potent inhibitors of protein synthesis. The application of 3D QSAR to these toxins explored the structural basis for their biological activities. A CoMFA (Q(2)=0.619, R(2)=0.921) model was developed for a set of 15 toxins with the trichothecene nucleus; CoMFA (Q(
Wayne E, Steinmetz +2 more
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