Results 191 to 200 of about 1,444,758 (235)

3D QSAR study of the toxicity of trichothecene mycotoxins

European Journal of Medicinal Chemistry, 2009
Trichothecene 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, Cezar B, Rodarte, Alvin, Lin   +2 more
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3D QSAR models for α2a-adrenoceptor agonists☆

Neurochemistry International, 2007
Three-dimensional structure-activity relationship studies of alpha2a-adrenoceptor agonists were carried out by Distance Comparison (DISCOthech) and Comparative Molecular Field Analysis (CoMFA) methods to define the pharmacophore and a quantitative model, respectively, of this class of compounds.
Balázs, Balogh, Balázs, Jójárt, Zsolt, Wágner, Péter, Kovács, Gáspár, Máté, Klára, Gyires, Zoltán, Zádori, György, Falkay, Arpád, Márki, Béla, Viskolcz, Péter, Mátyus   +10 more
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Ligand-Based Prediction of Active Conformation by 3D-QSAR Flexibility Descriptors and Their Application in 3+3D-QSAR Models

Journal of Medicinal Chemistry, 2005
A conceptionally new 3D molecular descriptor type and methodology are deduced by simple statistical thermodynamic reasoning, based on the free energy change encountered during a transformation of a conformational ensemble of the ligand to an active conformation.
Tamás A, Martinek, Ferenc, Otvös, Máté, Dervarics, Géza, Tóth, Ferenc, Fülöp   +4 more
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Structure-Based Validation of the 3D-QSAR Technique MaP

Journal of Chemical Information and Modeling, 2005
For three target proteins with different binding pocket characteristics (size and shape, hydrophobicity, hydrogen-bonding) a structure-based validation of the translationally and rotationally invariant 3D-QSAR technique MaP is performed (MaP: Mapping Property distributions of molecular surfaces).
Nikolaus Stiefl, Knut Baumann
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A Novel Generalized 3D‐QSAR Model of Camptothecin Analogs

Molecular Informatics, 2011
AbstractIn the present paper, we are interested to explore if the application of docking‐driven conformational analysis could increase the goodness of 3D‐QSAR statistical models, as alternative approach to a conventional ligand‐based conformer generation.
BACILIERI, MAGDALENA, PAOLETTA, SILVIA, BASILI, SERENA, FANTON, MARCO, MORO, STEFANO   +4 more
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3D-QSAR Analysis on Benzoxazinone Derivatives

Acta Physico-Chimica Sinica, 2008
Benzoxazinone derivatives have recently been reported as a type of compounds with potential antiplatelet activity. On the basis of published papers, comparative molecular field analysis (CoMFA) and comparative molecular similiarity indices analysis (CoMSIA) were used to gain insight into the three dimensional quantitative structure activity ...
JIANG Yu-Ren, QIN Wei
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3D-QSAR research of curcumin derivatives

Medicinal Chemistry Research, 2015
Curcumin exhibits a great ability in various biological and pharmacological activities. Evaluation of curcumin derivatives served to establish the three-dimensional quantitative structure–activity relationship (3D-QSAR) model which was validated by the evaluation of a serial of 22 compounds. Two favorable 3D-QSAR models (CoMFA with q
Zheng Wu, Xiao-bu Lan, Wei-zhe Jiang
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3D-QSAR Studies on High-affinity Phosphodiestera

Current Medicinal Chemistry
Background: Recent studies have found that Phosphodiesterase-4 (PDE4) is closely related to the pathogenesis of depression, cognitive impairment and neurological impairment. Objective: Our objective is to develop potent inhibitors of ...
Luyang Shi, Hongzong Si
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3D-QSAR analysis of a new type of acetylcholinesterase inhibitors

Science in China Series C: Life Sciences, 2007
Acetylcholinesterase (AChE) inhibitors are an important class of medicinal agents used for the treatment of Alzheimer's disease. A screening model of AChE inhibitor was used to evaluate the inhibition of a series of phenyl pentenone derivatives. The assay result showed that some compounds displayed higher inhibitory effects.
AiLin, Liu, HongMei, Guang, LiYa, Zhu, GuanHua, Du, Simon M Y, Lee, YiTao, Wang   +5 more
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3D QSAR: Current State, Scope, and Limitations

Perspectives in Drug Discovery and Design, 1998
All evidence suggests that 3D QSAR techniques will continue to make a valuable con-tribution to the computer-assisted analysis of structure-bioactivity relationships. The search for new descriptors of 3D properties of ligands and innovative strategies to investigate the relationships between these properties and bioactivity continues to be a fruitful ...
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