3D QSAR
3D QSAR, PHARMACOPHORE INDENTIFICATION STUDIES ON SERIES OF IMIDAZOPYRIDINE ANALOGS AS NEMATICIDAL ACTIVITY
... and QSAR studies on imidazopyridine analogs have been carried out. 3D QSAR model developed considering training and test set approaches with step wise variable selection ...method. QSAR models ...
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3D QSAR STUDIES ON THIAZOLIDINONE DERIVATIVES AS POTENTIAL EPIDERMAL GROWTH FACTOR RECEPTOR INHIBITORS
... A series of 19 thiazolidinone derivatives having EGFR inhibitory activity was selected for 3D QSAR studies. This was achieved by dividing the compounds in training and test sets (80% of compounds in ...
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MOLECULAR DOCKING, PHARMACOPHORE MODELLING AND 3D QSAR ANALYSIS OF NOVEL CHALCONE DERIVATIVES
... The amount of growth from the control tube before incubation (which represents the original inoculum) was compared. The synthesized chalcone drugs (1a-1l) were dissolved in DMSO to extend a final diluted concentration of ...
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3D QSAR Topomer CoMFA Studies on 10 N Substituted Acridone Derivatives
... a 3D QSAR tool that automates the creation of models for predicting biological activity of ...The 3D QSAR results have revealed important sites where chemi- cal modifications are desirable, ...
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Pharmacophore Modeling and 3D-QSAR Study of Acridine Derivatives for the Development of Better Antileishmanial Agents
... Many past studies have shown that the tricyclic rings conferred the ability of acridine and its derivatives to intercalate within the DNA and have been proven to interfere with various metabolic processes in both ...
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In Silico 3D QSAR Analysis of New Furanones Derivatives as Antibacterial agent
... set. 3D QSAR approach was developed based on prin- ciples of the k-nearest neighbor method combined with various variable selection procedures was ...Keywords: 3D QSAR; V-Life; Furanones ...
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3D-QSAR CoMFA study of some heteroarylpyrroles as possible anticandida agents
... here 3D-QSAR studies using CoMFA method on a series of 3-aryl-4-[α-(1H-imidazol-1-yl) aryl methyl] pyrroles and the contour maps derived reveal the significance of steric and electrostatic ...and ...
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3D QSAR and docking studies on benzoylsulfonohydrazides as histone acetyltransferase KAT6A inhibitors
... of 3D QSAR of benzoylsulfonohydrazides in the present study was constructed on SYBYL X in which CoMFA and CoMSIA methods were adopted to determine the relation between the bioactivity with their ...
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SYNTHESIS, 3D QSAR AND DOCKING STUDIES OF NOVEL INDOLYL ISOXAZOLINE DERIVATIVES AS ANTIINFLAMMATORY AGENT
... 3D QSAR facilitates evaluation of three dimensional molecular fields around molecules and generate relationship of these field values with the ...based QSAR model developed for 24 synthesized ...
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Pharmacophore modeling and 3D QSAR studies on flavonoids as α glucosidase inhibitors
... Pharmacophore mapping studies were undertaken for a set of 29 flavonoids as α -glucosidase inhibitors. Four point pharmacophores with two hydrogen bond acceptor, one hydrogen bond donor and one aromatic ring as ...
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Pharmacophore modeling and 3D QSAR studies on Chalcones as Trypanosoma cruzi inhibitors
... the 3D-QSAR model in the context of one or more ligands in the series with varying ...3-D QSAR models based on the molecules of training and test set using various features, ...
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Pharmacophore Modelling, Atom- and Field-based 3D QSAR Studies of Cytotoxic Acridones Derivatives
... diverged QSAR analyses such as Atom-based and Field-based QSAR techniques by employing Partial Least Square regression analysis in order to elucidate the structural insights of ...Atom-based ...
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3D-QSAR analysis of pyrimidine derivatives as AXL kinase inhibitors as anticancer agents
... AXL kinase receptor belongs to the TAM family of receptor tyrosine kinases (RTKs). Different types of cancer namely breast cancer, osteosarcoma, acute myeloid leukemia, colorectal cancer and non-small cell lung cancer ...
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3D QSAR STUDY ON ALPHA KETO AMIDE DERIVATIVES AS GP120-CD4 INHIBITORS
... with 3D QDAR analysis on series of Alpha keto amide derivatives some for the designing of new GP120-CD4 inhibitors with anti HIV ...different QSAR models are generated using data set of 32 molecules as ...
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3D QSAR and Pharmacophore Modelling of Selected Benzimidazole Derivatives as Factor IXa Inhibitors
... An optimal training and test set can be generated for kNN method using random selection algorithm. kNN methodology was applied to the descriptors generated over the grid after the training and test sets were generated. ...
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3D QSAR, PHARMACOPHORE INDENTIFICATION STUDIES ON SERIES OF INDOLE DERIVATIVES AS DOPAMINE ANTAGONIST
... (3D) QSAR studies. 3D QSAR model developed considering training and test set approaches with step wise variable selection ...method. QSAR models which were further validated for ...
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2D and 3D QSAR Studies of Saponin Analogues as Antifungal Agents against Candida albicans
... Molecular alignment is a crucial step in 3D-QSAR based on moving of molecules in 3D space, which is related to the conformational flex- ibility of molecules. Conformational search was carried out by ...
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3d qsar and molecular docking studies on anilino pyrimidine and anilino quinazolines as kinase inhibitors
... the intracellular EGFR appear to be the most medicated . These molecules act by binding either reversible or irreversible to the c-terminal tyrosine kinase of EGFR, there by inhibiting auto phosphorylation of the ...
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Automatic generation of alignments for 3D QSAR analyses
... a QSAR analysis of 124 structurally diverse antibacterial phenolics where the FBSS alignments were noticeably different from manual fitting, whilst demonstrating superior predictive ability [37]; further such ...
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3D-QSAR, molecular docking and dynamics simulation of difluorophenol pyridine derivatives as RSK2 inhibitor
... The 3D-QSAR CoMFA and CoMSIA analyses were performed on 21 difluorophenol pyridine derivatives which were reported to inhibit P90 Ribosomal S6 ...the QSAR model depends heavily on molecular ...
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