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3D-QSAR in Drug Design - A Review
Current Topics in Medicinal Chemistry, 2010Quantitative structure-activity relationships (QSAR) have been applied for decades in the development of relationships between physicochemical properties of chemical substances and their biological activities to obtain a reliable statistical model for prediction of the activities of new chemical entities.
Jitender, Verma +2 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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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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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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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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Current State and Perspectives of 3D-QSAR
Current Topics in Medicinal Chemistry, 2002Quantitative structure-activity relationships (QSAR) have played an important role in the design of pharmaceuticals and agrochemicals. All QSAR techniques assume that all the compounds used in analyses bind to the same site of the same biological target.
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