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Showing 1 to 19 of 19 for “"Comfa"”.
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Guyanese comfa: arts of imagination
… religious and cultural practices. Kean Gibson's Comfa Religion and Creole Language in a Caribbean Community (2001) appears to be the most complete study of Guyanese Comfa. Comfa is the generic term used for the manifestation of spirits. Anyone who becomes spiritually possessed on hearing the …
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CoMFA Study of Chiral Catalysts
… QSAR using Comparative Molecular Field Analysis (CoMFA) is developed for a set of 23 catalysts containing bis-oxazoline or phosphino-oxazoline ligands that are known to induce asymmetry during the Diels-Alder reaction of N-2-alkenoyl-1, 3-oxazolidine-2-one with cyclopentadiene. It is shown that …
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Development of pharmacophore and CoMFA studies for sigma2 receptor ligands
… model for sigma 2 ([sigma]_2) receptor ligands. CoMFA studies were performed for 32 bioactive [sigma]_2 receptor ligands using the radioligand [H 3] (+) DTG in the presence of pentazocine. The pharmacophore was derived using Distance Comparisons (DISCOtech) from eight partially to highly active …
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Development of pharmacophore and comfa study of rigid and flexible sigma 2 receptor ligands
In the present study a pharmacophore and CoMFA model was derived for sigma 2 (62) receptors by using Sybyl 7.2 Software Package. The CoMFA studies used 22 bioactive molecules as a training set and 4 molecules as a test set for the o2 receptor ligands. The geometries and electrostatic charges of all …
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Pharmacophore derivation using discotech and comparison of semi-emperical, AB initio and density functional CoMFA studies for sigma 1 and sigma 2 receptor-ligands
… describes the development of pharmacophore and CoMFA models for sigma receptor ligands. CoMFA studies were performed for 48 bioactive sigma 1 receptorligands using [H^3 ](+) pentazocine as the radioligand, for 30 PCP derivatives for sigma 1 receptor-ligands using [^3H](+)SK-F 10047 as the …
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Molecular modeling of sigma 1 and sigma 2 receptor ligands: pharmacophore development and comparison using discotech and bioactivity prediction comparison of ab initio and density functional comfa studies for spiro and other receptor ligands
… and Comparative Molecular Field Analysis (CoMFA). Pharmacophore models are developed to understand the unique features such as binding groups that make a ligand bioactive. CoMFA uses experimental data of molecules, considered to be a training set, to yield bioactivity prediction for those …
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Experimental and computational methods for identification of novel fungal histone acetyltransferase Rtt109 inhibitors
… Rtt109 ligand-receptor interactions. 3D-QSAR CoMFA and CoMSIA models that were also derived from the hit series generated in the initial experimental HTS display high self-consistency (r<super>2</super> = 0.985 [CoMFA] and r<super>2</super> = 0.976 [CoMSIA]) and robust internal predictivity …
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Ligand-based drug design : I. conformational studies of GBR 12909 analogs as cocaine antagonists; II. 3d-QSAR studies of salvinorin a analogs as kappa opioid agonists
… to develop Comparative Molecular Field Analysis (CoMFA) models to clarify the correlation between the molecular features of the 2-position analogs of salvinorin A and their KOR binding affinity. The final, stable CoMFA model has predictivity given by q^2 of 0.62 and fit given by r^2 of 0.86. The …
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Synthesis and Molecular Modeling Studies of Bicyclic Inhibitors of Dihydrofolate Reductase, Receptor Tyrosine Kinases and Tubulin
… against these targets.</p><p> Novel topomer CoMFA models were developed for tgTS and hTS using a set of 85 bicyclic inhibitors and for RTKs using a set of 60 inhibitors reported by Gangjee et al. The resultant models could be used to explain the potency and/or selectivity differences for …
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Modeling of flexible drug-like molecules : qsar of GBR 12909 analog dat/sert selectivity
… study uses Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices (CoMSIA) techniques to determine a stable and predictive model for DAT/SERT selectivity for a set of flexible GBR 12909 analogs. Families of analogs were constructed from six pairs of …
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Characterizing and leveraging people movement for content distribution in mobile Peer-to-Peer networks
… design a new content distribution protocol named COMFA, which exploits the regularity of social contact found in the Bluetooth trace collected by the UIM system to maximize the message delivery probability and preserve message delivery deadline. We compare the performance of COMFA with Prophet …
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Diseño y evaluación de refugios climáticos como soluciones multiescalares para la adaptabilidad y confort térmico en espacios urbanos exteriores
… mediante encuestas y el índice de confort COMFA. Los modelos desarrollados permiten caracterizar la influencia de la morfología urbana, la absortividad de los materiales y la orientación de las calles en la redistribución de la radiación y el comportamiento térmico de los espacios. Los …
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Entwicklung, Validierung und Anwendung einer neuen translations- und rotationsinvarianten 3D-QSAR-Methodik
… der Moleküle, wie sie zum Beispiel für CoMFA nötig ist, entfällt. MaP basiert auf der Charakterisierung der Moleküle nach ihrer Fähigkeit Wasserstoffbrücken auszubilden, sowie ihrer Hydrophobie / Hydrophilie. Dabei werden jedoch nicht nur die atombasierten Eigenschaften, sondern auch die …
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I. Catalyst development in asymmetric phase transfer catalysis employing QSAR methods II. Computational investigations on the stereochemical course of the addition of allylsilanes to aldehydes
… a comparative molecular field analysis (CoMFA) using both the steric and electrostatic fields of the catalysts. A qualitative analysis of the developed model reveals preferred regions for catalyst binding to afford both configurations of the alkylated product. In Part II, the …
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Ligand-based design of dopamine reuptake inhibitors : fuzzy relational clustering and 2-D and 3-D QSAR modleing
… and MOE descriptor sets. The models derived from CoMFA descriptors were found to be the most predictive and explanatory. Progressive scrambling of all models indicated several stable models. The best models were used to predict the activity of the test set analogues and were found to produce …
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Urban design, climate + context: Exploring the interplay of thermal comfort and human perception in the case of Lahore, Pakistan.
… handled only simple computations through the COMFA model to ensure quality results, such as charts of energy budgets and the total amount of radiation absorbed by a person ( Rabs) and a comparative analysis. At the collective level, the comparative charts based on site surveys informed the …
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Design, Synthesis, Biological Evaluation And Molecular Modeling Studies Of Novel Multifunctional Neuroprotective Drugs For The Treatment Of Parkinson's Disease: An Effort Towards The Improvement Of In Vivo Efficacy And Modulation Of Alpha Synuclein Aggregation Property Of The Neuroprotective Parent
… structure activity relationship (3DQSAR) studies CoMFA and CoMSIA were performed. Two alignment methods (atom base and flexible) and two charge calculation methods (Gasteinger-Huckel and MOPAC) were used. The presence of carbonyl group attached to piperazine ring and hydrophobic biphenyl ring was …
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Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
… initial comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) 3D-quantitative structure activity relationship (3D-QSAR) modeling of the chalcone derivatives. A recent breakthrough in the field of anti-HIV research was achieved with the …
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Structure- and Ligand-Based Design of Novel Antimicrobial Agents
… Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods were used to produce 3D-QSAR models that correlated the Minimum Inhibitory Concentration (MIC) values against <em>M. tuberculosis</em> with the molecular structures of the …