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11 results for “QSAR”
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Research ArticleOpen accessEvery word in the titleQSAR Modeling of Thirty Active Compounds for the Inhibition of the Acetylcholinesterase EnzymeNour El Houda Hammoudi, Yacine Benguerba, Widad SobhiThis work aims at developing a reliable and predictive QSAR model which allows, on one hand, an exploration of the main molecular descriptors responsible for the inhibitory activity towards the Acetylcholinesterase enzyme and, on the other hand, predict the inhibitory activity of new compounds before testing them experimentally. This study involves a series of DL0410 and its 29 DL0410 derivatives. … …Current Research in Bioinformatics, Vol. 8, Issue 1 · 2 Mar 2020 · 11,426 accessesView PDFCite
Research ArticleOpen accessEvery word in the title3D-QSAR and SVM Prediction of BRAF-V600E and HIV Integrase Inhibitors: A Comparative Study and Characterization of Performance with a New Expected Prediction Performance MetricLeonard Wesley, Saihitha Veerapaneni, Rachana Desai et al.The results of directly comparing the prediction accuracy of optimized 3D Quantitative Structure-Activity Relationship (3D-QSAR) models and linear Support Vector Machine (SVM) classifiers to identify small molecule inhibitors of the BRAF-V600E and HIV Integrase targets are reported. Performance comparisons were carried out using 303 compounds (68 active) against BRAF-V600E and 204 compounds (159 active) against HIV Integrase. A SVM prediction … …American Journal of Biochemistry and Biotechnology, Vol. 12, Issue 4 · 17 Oct 2016 · 7,802 accessesView PDFCite
Research ArticleOpen accessEvery word in the titleDFT Based Electrophilicity Index and QSAR study of Phenols as Anti Leukaemia AgentFarhan A. Pasha, Hemant K. Srivastava, Yakoob Beg, Pashupati P. singhDensity Functional reactivity indices based QSAR study of 49 phenol derivatives is presented in this paper. Two different models to describe the anti leukaemia activity of phenols have been made. First QSAR model includes molecular properties like molecular weight (Mw), hardness (η), chemical potential (μ), total energy, and electrophilicity index (ω). Various regression models have been made and regression quality … …American Journal of Immunology, Vol. 2, Issue 1 · 31 Mar 2006 · 7,587 accessesView PDFCite
Research ArticleOpen accessIn the keywordsDetermination of Optimum Values of Descriptors to Set Filters for Synthetic Tri-Pyrrole Derivatives (Prodiginines) Against Multi Drug Resistant Strain of Plasmodium FalciparumVijay H. Masand, Devidas T. Mahajan, Eslam Pourbasheer et al.In the present study, we have carried out extensive non-linear Quantitative-Structure Activity Relationship (QSAR) analysis to correlate in vitro anti-malarial activity against multi drug resistant strain of Plasmodium falciparum. Forty-three synthetic prodiginines with different structural features were used for their potential antimalarial activity. Linear, bilinear, biexponential and parabolic equations were developed. These equations were compared to determine the optimum values … …Current Research in Drug Discovery, Vol. 1, Issue 2 · 26 Jan 2015 · 14,141 accessesView PDFCite
Research ArticleOpen accessIn the keywordsDensity Functional Theory Based Quantitative Structure Activity Relationship Study of 2,5-Bis(1-Aziridinyl)-p-Benzoquinones with Lymphoid LeukemiaBahjat A. Saeed, Rita S. EliasProblem statement: QSAR techniques increase the probability of success and reduce time and coast in drug discovery process. The study presented QSAR investigation on 32 bioactive aziridinylbenzoquinones that have activity against lymphoid leukemia. Approach: Molecular descriptors, molecular weight, total energy, hardness, chemical potential, electrophilicity index, HOMO and LUMO energies were calculated. Initial geometry optimizations were carried out with the AM1 … …American Journal of Applied Sciences, Vol. 7, Issue 7 · 31 Jul 2010 · 7,211 accessesView PDFCite
Research ArticleOpen accessIn the keywordsUnbalance Quantitative Structure Activity Relationship Problem Reduction in Drug DesignD. Pugazhenthi, S. P. RajagopalanProblem statement: Activities of drug molecules can be predicted by Quantitative Structure Activity Relationship (QSAR) models, which overcome the disadvantage of high cost and long cycle by employing traditional experimental methods. With the fact that number of drug molecules with positive activity is rather fewer than that with negatives, it is important to predict molecular activities considering such an unbalanced … …Journal of Computer Science, Vol. 5, Issue 10 · 31 Oct 2009 · 6,704 accessesView PDFCite
Research ArticleOpen accessIn the keywordsAn Enhancement of Bayesian Inference Network for Ligand-Based Virtual Screening using Features SelectionAli Ahmed, Ammar Abdo, Naomie SalimProblem statement: Similarity based Virtual Screening (VS) deals with a large amount of data containing irrelevant and/or redundant fragments or features. Recent use of Bayesian network as an alternative for existing tools for similarity based VS has received noticeable attention of the researchers in the field of chemoinformatics. Approach: To this end, different models of Bayesian network have been developed. … …American Journal of Applied Sciences, Vol. 8, Issue 4 · 18 Apr 2011 · 7,721 accessesView PDFCite
Research ArticleOpen accessIn the keywordsAntiviral and Quantitative Structure Activity Relationship Study for Dihydropyridones Derived from CurcuminBahjat A. Saeed, Kawkab Y. Saour, Rita S. Elias, Najim A. Al-MasoudiProblem statement: Pyridones are known to have variety of biological activities like antitumor, antibacterial, anti-inflammatory and antimalarial activities. This study presents antiviral evaluation of dihydropyridones derived from curcumin, as well as curcumin for comparison. Approach: The compounds evaluated for their in vitro antiviral activities against the viruses: HIV-1, Bovin viral Diarrhea, Yellow Fever, Reovirus 1, Herpesvirus 1, Vaccinia, Vescular Stomatitis, … …American Journal of Immunology, Vol. 6, Issue 2 · 30 Jun 2010 · 8,151 accessesView PDFCite
Research ArticleOpen accessIn the keywordsAntitumor and Quantitative Structure Activity Relationship Study for Dihydropyridones Derived from CurcuminBahjat A. Saeed, Kawkab Y. Saour, Rita S. Elias et al.Problem statement: Pyridones are known to have variety of biological activities like antitumor, antibacterial, antiinflamatory and antimalarial activities. This study presented antitumor evaluation of dihydropyridones derived from curcumin, as well as curcumin for comparison. Approach: The compounds evaluated for a preliminary estimation of the in vitro tumor inhibiting activity against 11 of tumor cell lines by using Microculture Tetrazolium assay … …American Journal of Immunology, Vol. 6, Issue 1 · 31 Mar 2010 · 8,262 accessesView PDFCite
Research ArticleOpen accessIn the abstractTheoretically Predicted Descriptors Based Quantitative Structure Activity Relationship Study of the Activity of Acridines Against B-16 MelanomaBahjat A. Saeed, Rita S. Elias, Sadiq M-H. Ismael, Kawkab A. HussainProblem statement: The probability of success and reducing time and coast in drug discovery process could be increased on the basis of QSAR techniques. The study involves the QSAR investigation of 20 bioactive acridines that have activity against Approach: Molecular descriptors, total energy, van der Waals volume, molecular volume, HOMO energy, HOMO-LUMO energy gap, polarizability, refractivity, bond angle of C8-N9-C2 … …American Journal of Applied Sciences, Vol. 8, Issue 8 · 18 Jul 2011 · 7,689 accessesView PDFCite