Results 211 to 220 of about 55,819 (261)

Spirooxindoles as Potential Pharmacophores

Mini-Reviews in Medicinal Chemistry, 2017
The spiroindole heterocyclic scaffold is found in many natural products and has been identified as an important bioactive agent. Over the past few decades, various spiroindole-containing compounds have been reported to possess biological properties and hence found in the structure of many synthetic pharmaceuticals.
Siva S, Panda, Rachel A, Jones, Praveen, Bachawala, Prabhu P, Mohapatra   +3 more
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Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation

Journal of Molecular Graphics and Modelling, 2023
Pharmacophores are three-dimensional arrangements of molecular features required for biological activity that are often used in virtual screening efforts to prioritize ligands for experimental testing. G protein-coupled receptors (GPCR) are integral membrane proteins of considerable interest as targets for ligand discovery and drug development.
Gregory L. Szwabowski, Judith A. Cole, Daniel L. Baker, Abby L. Parrill   +3 more
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Pharmacophore Modeling for ADME

Current Topics in Medicinal Chemistry, 2013
One of the major reasons for late-stage failure of drug candidates is due to problems uncovered in pharmacokinetics during clinical trials. There is now a general consensus for earlier consideration of these effects in the drug discovery process.
Osman F, Guner, J Phillip, Bowen
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Pharmacophore Modeling for Antitargets

Current Topics in Medicinal Chemistry, 2013
The 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, Trieu-Du, Ngo, Thanh-Dao, Tran, Minh-Tri, Le   +3 more
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Expanding the tetrahydroquinoline pharmacophore

Bioorganic & Medicinal Chemistry Letters, 2017
Tetrahydroquinoline 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, Prathama S, Mainkar, Sudha Sravanti, Kotapalli, Tejaswini, K, Ramesh, Ummanni, Srivari, Chandrasekhar   +5 more
openaire   +2 more sources

Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space

Journal of Chemical Information and Modeling, 2011
We 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
openaire   +2 more sources

Pharao: Pharmacophore alignment and optimization

Journal of Molecular Graphics and Modelling, 2008
Within the context of early drug discovery, a new pharmacophore-based tool to score and align small molecules (Pharao) is described. The tool is built on the idea to model pharmacophoric features by Gaussian 3D volumes instead of the more common point or sphere representations.
Jonatan, Taminau, Gert, Thijs, Hans, De Winter   +2 more
openaire   +2 more sources

Expert System Assisted Pharmacophore Identification

Journal of Chemical Information and Computer Sciences, 2000
An expert system for automatic perception of pharmacophoric groups is presented. Important features include consideration of the protonation state at physiological pH and detection of potential tautomerism. This perception information is used in the generation of pharmacophores using clique detection.
, Ting, , McGuire, , Johnson, , Green
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Pharmacophore definition and 3D searches

Drug Discovery Today: Technologies, 2004
The 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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Pharmacophore-Based Virtual Screening

Current Medicinal Chemistry, 2008
Virtual screening (VS) is an important component of cheminformatics and molecular modeling. An abundance of structural information, indicated by both the ever-increasing availability of 3-dimensional (3D) protein structures and the readiness of free conformational databases of commercially available compounds, such as ZINC, supplies a broad platform ...
openaire   +2 more sources