7 results for “molecular descriptors”

Set a search alert

Research ArticleOpen accessIn the keywordsTheoretically 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 PDF Cite

Research ArticleOpen accessIn the abstractQSAR 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 PDF Cite

Research ArticleOpen accessIn the abstractLeast Absolute Deviation Regression and Least Squares for Modeling Retention Indices of Set Compounds Food and Pollutants of the EnvironmentFatiha Mebarki, Khadija Amirat, Salima Ali Mokhnach, Djellol MessadiConsidering the importance of the statistical analysis of regression in modeling based separately on study for Quantitative structure retention indices on Carbowax 20 M (ICw20M) and OV-101 columns (IOV-101) relationships (QSRR) are determined for 114 pyrazines. The detection of influential observations for the standard least squares regression model is a problem which has been extensively studied. Least Absolute Deviation regression … …American Journal of Applied Sciences, Vol. 14, Issue 5 · 5 Jun 2017 · 7,424 accessesView PDF Cite

Research ArticleOpen accessIn the abstractBIS-CATTLE: A Web Server for Breed Identification using Microsatellite DNA MarkersSarika Jaiswal, Sandeep Kumar Dhanda, M. A. Iquebal et al.Domestic cow, Bos taurus is one of the important species selected by humans for various traits, viz. milk yield, meat quality, draft ability, resistance to disease and pests and social and religious reasons. Since cattle domestication from Neolithic (8,000-10,000 years ago) today the population has reached 1.5 billion and further it’s likely to be 2.6 billion by 2050. High magnitude … …Current Research in Bioinformatics, Vol. 5, Issue 1 · 23 Jan 2016 · 9,310 accessesView PDF Cite

Research ArticleOpen accessIn the abstractDetermination 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 PDF Cite

Research ArticleOpen accessIn the abstractDensity 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 PDF Cite

Research ArticleOpen accessIn the abstractDFT 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 PDF Cite