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Pharmacophore Modeling for Antitargets
Current Topics in Medicinal Chemistry, 2013The pharmacophore modeling in modern drug research has been applied for both bioactivity profiling and early stage of risk assessment of potential side effects and toxicity due to interactions of drug candidates with antitargets namely P-glycoprotein, hERG, cytochrome P450 and pregnane X-receptor.
Khac-Minh, Thai +3 more
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Expanding the tetrahydroquinoline pharmacophore
Bioorganic & Medicinal Chemistry Letters, 2017Tetrahydroquinoline is a privileged scaffold with a large number of biological applications. The tetrahydroquinoline pharmacophore has been expanded to yield 34 compounds. Biological screening of these compounds led to the identification of tetrahydroquinoline as neurotropic agents not reported earlier.
Navya, Goli +5 more
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Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space
Journal of Chemical Information and Modeling, 2011We propose a novel method for pharmacophore analysis by examining the Joint Pharmacophore Space of chemical compounds, targets, and chemical/biological properties. The proposed approach is a notable deviation from existing techniques that analyze compounds on a target-by-target basis, aimed at extracting and optimizing a specific pharmacophore.
Sayan Ranu, Ambuj K. Singh
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Pharmacophores in Drug Research
Molecular Informatics, 2010AbstractThe pharmacophore concept in modern drug research is highlighted and the most important use examples and success stories are reviewed. These include papers from method development as well as from application areas. As indicated by the number of publications available, the pharmacophore approach has proven to be extremely useful as interface ...
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Pharmacophores in Drug Design and Discovery
SAR and QSAR in Environmental Research, 1998Compounds containing a specific pharmacophore--the minimum structural features necessary for enzyme binding--can be retrieved from a database such as the National Cancer Institute repository by means of three-dimensional (3D) searching, which allows the retrieval of all compounds possessing a specified set of atoms with a given 3D geometry. The ways in
G W, Milne, M C, Nicklaus, S, Wang
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A theoretical antioxidant pharmacophore for resveratrol
European Journal of Medicinal Chemistry, 2009The structure-activity relationship has been used to study the determination of antioxidant pharmacophore for resveratrol using quantum chemistry calculations by the Functional of Density Theory method. According to the geometry obtained by using a B3LYP/6-31G(*), the HOMO, ionization potential, bond dissociation energies, stabilization energies, and ...
Auriekson N, Queiroz +3 more
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Pharmacophore modeling of cytochromes P450
Advanced Drug Delivery Reviews, 2002Understanding the binding of ligands in the active site of a membrane-bound protein is difficult in the absence of a crystal structure. When these proteins are the enzymes involved in drug metabolism, it leaves little option but to use site-directed mutagenesis and in vitro studies to provide critical information relating to determinants of binding ...
Marcel J, de Groot, Sean, Ekins
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Pharmacophore definition and 3D searches
Drug Discovery Today: Technologies, 2004The most common pharmacophore building concepts based on either 3D structure of the target or ligand information are discussed together with the application of such models as queries for 3D database search. An overview of the key techniques available on the market is given and differences with respect to algorithms used and performance obtained are ...
T, Langer, G, Wolber
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Conformations and 3D pharmacophore searching
Drug Discovery Today: Technologies, 2010Several methods have been developed and published over the past years to generate sets of diverse and pharmacologically relevant conformations which can be used within 3D pharmacophore search protocols to increase the number of meaningful hits of such experiments.
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Pharmacophore-Based Virtual Screening
2010This chapter is a review of the most recent developments in the field of pharmacophore modeling, covering both methodology and application. Pharmacophore-based virtual screening is nowadays a mature technology, very well accepted in the medicinal chemistry laboratory. Nevertheless, like any empirical approach, it has specific limitations and efforts to
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