atom based 3D-QSAR
Pharmacophore generation and atom based 3D QSAR analysis of substituted aromatic bicyclic compounds containing pyrimidine and pyridine rings as Janus kinase 2 (JAK2) inhibitors
... and atom-based 3D-QSAR models for a series of compounds and to determine the required essential structural features against Janus kinase 2 protein activities [28, ...and 3D-QSAR ...
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Pharmacophore Modeling, Atom based 3D-QSAR and Docking Studies of Chalcone derivatives as Tubulin inhibitors
... and Atom based QSAR studies were carried out for series of Chalcone ...4.824. Atom based 3D QSAR was built for the best hypothesis with training set of 31 and test set of ...
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Conserved Water Molecule-dependent Docking Strategy and Atom-Based 3D QSAR Studies to Design Heat Shock Protein 90 Inhibitors
... The 3D-QSAR visualization is generated as cubes by Phase, in which the green cubes indicate the positive structural features and the red ones denote the negative structural elements responsible for the ...
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Pharmacophore modeling and atom based 3D QSAR studies of tricyclic selective monoamine oxidase A inhibitors
... ligand based pharmacophore and atom-based 3D-QSAR model have been ...The atom based 3D-QSAR model was ...
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Pharmacophore and Atom Based 3D QSAR Studies on the Novel 5-Alpha-Reductase Inhibitors
... Aim/Background: The anomalous production of dihydrotestosterone (DHT) observed in benign prostatic hyperplasia and prostate cancer particularly in tissues of the prostate gland. The primary male sex hormone, testosterone ...
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Andrographolide Analogues: Pharmacophore Modeling and 3D QSAR analysis
... the 3D structural features of clinically significant anti- tubercular agents crucial for effective therapy against M/XDR TB, by generating 3D pharmacophore and to quantify the structural features of ...
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IDENTIFICATION OF POTENT VIRTUAL LEADS AS TOPOISOMERASE II INHIBITORS USING PHARMACOPHORE MODELLING, MOLECULAR DOCKING AND ADME STUDIES
... pyridine based topoisomerase inhibitor, we have carried out a combined pharmacophore modelling, 3D-QSAR studies, molecular docking and virtual screening ...predictive atom based ...
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Phase Assisted 3D QSAR, Microwave Enhanced Synthesis and Evaluation of Quinoline based Antimalarial Agents
... out QSAR modeling, by partitioning the dataset into a training set (70%) and a test set ...generate atom-based 3D-QSAR models by correlating the predicted and estimated activity for the ...
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DESIGNING POTENT ANTITRYPANOSOMAL AGENTS USING 3D QSAR, PHARMACOPHORE MODELLING, VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES
... to QSAR. For QSAR model generation the data set was divided into test and training ...An atom based 3D QSAR analysis was derived one the basis of standard phase ...The 3D ...
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Machine Learning Model For Predicting Anti-Dengue Drugs: A Three-Dimensional Quantitative Structure–Activity Relationship (3D QSAR) Study
... designed based on the general structure 1a of 1,3,4-oxadiazole using various substituent functional groups at positions 3, 4 and 5 of phenyl ring adjacent to ...bromo atom in compound 10 with phenyl group ...
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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 ...of ...
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Journal of Applied Pharmaceutical Science
... inactives. 3D chemical structure alignments were done using PHASE module (Figure 4), which shows two options for alignment for 3D structure pharmacophore based alignment and the ...
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2D AND 3D QSAR STUDIES OF INDOLIZINO [6, 7-B] INDOLE DERIVATIVES AS TOPOISOMERASE I AND II DUAL INHIBITORS
... such QSAR tools, biological activities of the untested molecules can be predicted and the structural changes required in the existing compounds can be predicted to afford novel molecules with better ...study ...
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3D QSAR OF N SUBSTITUTED IMIDAZOLES AS ANTIFUNGAL AGENTS
... (3D- QSAR) using comparative molecular field analysis ...by atom- based fit (rms), multi fit and field fit. The best QSAR model was obtained from rms fit with cross-validated r 2 = ...
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3D QSAR studies for some pyrazolones against a pathogen
... Procurement of pathogen:-ITCC certified Pathogen viz. Ralstonia solanacearum (ITCC – B1-0002) was procured from plant pathology division, I.A.R.I., New Delhi with due acknowledgement. Their sub- cultures have been made ...
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A field based 3D QSAR model of novel anti-microtubule agent noscapine and its derivatives
... models of these compounds were built,energy minimized and geometry optimized. The data set was randomly divided into 43 training and 10 test set molecules. Amino noscapine was considered as template molecule for the ...
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3D QSAR STUDY OF BENZOTHIAZOLE DERIVATIVES AS p56lck INHIBITORS
... Indices Analysis) 10 has emerged as a very important methods in ligand based drug design strategies. Comparative molecular field analysis and comparative molecular similarity indices analysis has a combination of ...
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3D QSAR ANALYSIS ON OXADIAZOLE DERIVATIVES AS ANTICANCER AGENTS
... template based alignment method using most active molecule 2t as a reference molecule (2) and structure (1) as a template ...template based alignment method, a template structure was defined and used as a ...
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3D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids
... a 3D-QSAR model by correlating these 3D steric and electrostatic fields with the corresponding biological ...best QSAR equation ...the 3D-structures of the studied molecules and their ...
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Docking and 3D-QSAR Studies on Some HCV NS5b Inhibitors
... selected based on their structure diversity, hydrogen bonding ability, hydrophobic moieties, aromatic rings, substitution patterns and their potency toward HCV NS5b allosteric ...
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