model selection of tissue and test system
DRUG DISCOVERY docx
Ngày tải lên :
29/03/2014, 21:20
... amount of work has identified and characterized intestinal and hepatic transporters in regards to tissue expression profiles, regulation, mech‐ anisms of transport, substrate and inhibitor profiles, ... adults and children and can promote health and lower the risk of major chronic diseases [166] A vegetarian diet usually provides a low intake of saturated fat and cholesterol and a high intake of ... group of about 120 different diseases, which can affect any part of the body and defined as the state characterized by the uncontrolled growth and invasion of normal tissues and spread of cells...
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scientific american - 2001 08 - cyber cells - simulating life for drug discovery
Ngày tải lên :
12/05/2014, 16:09
... together collections of bait and collections of prey to see what falls out Repeat the analysis again and again, looking at tens of thousands of reactions a day, and the bulk of the interactions ... of the peaks and troughs of the light wave) on just one of the 50 bands In essence, each band of the light “looks at” a different database entry (a different part of the modulator), and only one ... the intelligence and humanity of the living Michael Shermer is the founding publisher of Skeptic magazine (www.skeptic.com) and the author of How We Believe and The Borderlands of Science www.sciam.com...
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computational medicinal chemistry for drug discovery - p. bultinck, et al., (marcel dekker, 2004)
Ngày tải lên :
12/05/2014, 17:28
... respectable member of a drug (ligand) design team, standing on an equal footing with the synthetic chemists, pharmacologists, and others at the beginning of the long and arduous path of ligand creation ... high-level ab initio calculations, and the parameterization is often based on a small number of model systems 2.1 Atom Types, Bonds, and Angles The fundamental unit of most force elds is the atom ... charge models The neglect of polarizability is a limitation of all the models In general terms, MMFF94 and MM3 performed well in nonbonded aliphatic systems Considering hydrogen bonding, MMFF94 and...
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fragment based drug discovery and x-ray crystallography
Ngày tải lên :
29/05/2014, 23:54
... changes for the binding to a protein of a molecule, A–B, and of its component parts, A and B, in terms of the “intrinsic binding energies” of A and B, DGAi and DGBi, and a “connection Gibbs energy,” ... chip and ligands are allowed to flow past Ligands that bind to the protein cause changes in the reflectivity properties of the metal that are related to the mass of the ligand and the mass of the ... Today by Andrew Hopkins and coworkers [78]: LE ¼ (free energy of ligand binding)/(number of heavy atoms) The “free energy of ligand binding” is normally expressed in kilocalories per mole and the...
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DRUG DISCOVERY RESEARCH IN PHARMACOGNOSY ppt
Ngày tải lên :
27/06/2014, 10:20
... (signs and symptoms), samprapti (pathogenesis) and upashaya (diagnostic tests) Samprapti: The concept of six stages of pathogenesis is vital for an understanding of the pathological states of the ... medicine Lack of proper standard parameters for the standardization of herbal preparation and several instances of substandard herbs, adulterated herbs come into existence To meet new thrust of inquisitiveness, ... characteristics Aromatic odour of umbelliferous fruits and sweet taste of liquorice are the examples of this type of evaluation where odor of drug depends upon the type and quality of odourous principles...
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DRUG DISCOVERY AND DEVELOPMENT – PRESENT AND FUTURE pptx
Ngày tải lên :
27/06/2014, 17:20
... amounts of test agent for in vivo testing, poor predictability of in vivo animal and in vitro models for human toxicity and efficacy, lack of reliable high-throughput in vitro assays and a lack of ... of the major causes of attrition of a potential drug candidate is poor quality of the target The critical steps of target selection and validation require greater emphasis and incorporation of ... understanding of mechanisms of polyherbal formulations using in-vivo animal models Understanding genetic basis of prakriti and tri-dosha based classification of humans - - - - Availability of new...
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In silico drug discovery on computational Grids for finding novel drugs against neglected diseases
Ngày tải lên :
02/07/2014, 13:13
... limitations Some of the major constraints of HTS are: Cost in synthesis of each compound, in vitro testing, waste disposal, and low hit rate False positives and unspecific binding of the tested compounds ... sophisticated scoring functions Step Selection: Visualization of interesting protein-ligand complexes, and final selection of compounds for experimental testing 25 Chapter State of the art on rational drug ... the achievements and novelty of this thesis This chapter also discusses the use and significance of current work in the area of academic drug discovery research and the role of collaborative...
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Báo cáo y học: "Distribution patterns of small-molecule ligands in the protein universe and implications for origin of life and drug discovery" doc
Ngày tải lên :
14/08/2014, 08:20
... bio-ligands Ligands and theand2 of bio-ligands and binding ATP, ligands Additionalfor file 1ownerships of metabolism-relevantADP and block numbers of for proteins folds that bindligands ligands them ... protein-ligand binding ture-function relationships of proteins First, binding sites and ligands are quite flexible and plastic [39-41], and therefore, binding-site selection is, to certain extent, ligand ... ACD-SC-derived ordinary molecules; Ligands, sc-PDB-derived ligands; Ligands (≤ 3), ligands covering ≤ folds; Ligands (4-9), ligands covering 4-9 folds; Ligands (≥ 10), ligands covering ≥ 10 folds Implications...
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Báo cáo y học: "Meeting the challenges of drug discovery: a multidisciplinary re-evaluation of current practices" pptx
Ngày tải lên :
14/08/2014, 14:21
... properties, and more predictable toxicity profiles, which often mean a faster path to successful proofof-concept clinical trials Burley and Park 330.3 comment summarized the relative predictability of ... gene-expression profiling, in vitro assays and literature sources The power of the method was illustrated by the identification and use of kidney biomarkers as early predictors of nephrotoxicity ... human patients with the aim of establishing tissue- and serum-based markers for both diagnostics and functional classification of disease He described the capture of cell-surface proteins via...
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Báo cáo y học: "Digital drug discovery" pot
Ngày tải lên :
14/08/2014, 14:22
... cell-based systems biology approach could shave years and more than $300 million off the cost of developing a new drug Building adequate computational models requires vast quantities of data, and these ... inconsistencies, including the use of incorrect probes, poor understanding of the sequence dependence of ⌬G (Gibbs free energy change) values of DNA-RNA hybridization, and the folding of labeled transcripts ... application of genomics, bioinformatics and systems biology in drug discovery and medicine holds tremendous promise Vast stores of microarray data and whole-genome scans feed sophisticated digital models...
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Drug discovery metformin and the control of diabetes
Ngày tải lên :
12/07/2015, 15:49
... emeritus professor of the history of science at the University of Derby, UK Pete Ellis is professor of psychological medicine at the School of Medicine and Health Sciences, University of Otago, ... symptoms of both forms of diabetes are similar (and include tiredness, extreme thirst and related copious urine production) The onset of type is more insidious, and patients are often unaware of their ... during the course of biological tests of a number of biguanide derivatives on malaria patients It happened when the writer, out of curiosity, tried it out on a case of cerebral form of influenza3...
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In silico methodologies for selection and prioritization of compounds in drug discovery
Ngày tải lên :
08/09/2015, 22:12
... resources and time required for the systematic exploration of the full SAR landscape are often overwhelming and thus not practical Therefore, in the final part of this thesis, a novel application of ... of the AKT1 validation and test sets selected by the scoring scheme Dashed lines and circles denote aromatic bonds and atoms respectively Continuous lines and circles denote aliphatic bonds and ... of the CDK2 validation and test sets selected by the scoring scheme Dashed lines and circles denote aromatic bonds and atoms respectively Continuous lines and circles denote aliphatic bonds and...
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Chemical and pharmacological studies of ardisia elliptica antiplatelet, anticoagulant activities and multivariate data analysis for drug discovery
Ngày tải lên :
10/09/2015, 08:25
... known as Aryuveda) TCM and Aryuveda have been practiced for thousands of years, and their remedies usually comprise of mixtures of plant and/ or animal parts The combination of different components ... pneumoniae and Bacillus thuringiensis with activity index (Inhibition area of test sample / Inhibition area of standard, mg gentamycin) of 0.5, 0.44, 0.43 and 0.39 respectively (Singh and Singh, ... Rhizoctonia phaseoli and Penicillium chrysogenum with activity index (Inhibition area of test sample / Inhibition area of standard, 1mg mycostatin) of 0.72, 0.5 and 0.83 respectively (Singh and Singh,...
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Development of database and computational methods for disease detection and drug discovery
Ngày tải lên :
10/09/2015, 09:04
... 5.3 Compound collections and construction of training and testing datasets 101 Results and discussion 104 5.3.1 Performance of SVM, kNN and PNN identification of Src inhibitors based ... experimental test 120 6.1 Background 120 6.2 Materials and methods 123 6.2.1 6.3 Compound collections and construction of training and testing datasets 123 Results and Discussion ... targets and drug of the approved, clinical trial, and experimental drugs These database lead to a better understanding of the disease and benefit for drug discovery Src promotes tumour invasion and...
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Biointormatics of targeted therapeutics and applications in drug discovery
Ngày tải lên :
12/09/2015, 09:10
... distribution profiles of 88 and 650 anticancer drugs and natural products 104 Figure Potency distribution profiles of 102, 609 and 99 antibacterial drugs, natural products (NPs) and NP ... 28 Table 2 List of ICD-9-CM and ICD-10-CM code blocks and the corresponding classes of diseases and related health problems 54 Chapter Table Datasets of individual-target and multi-target ... efficient data management and analysis methods The development of databases to curate, store, integrate and retrieve data and methods to analyze and visualize data are of importance and practical use...
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Pharmacokinetics pharmacodynamics driven approach for lead optimization in anti mycobacterial and anti malarial drug discovery
Ngày tải lên :
22/09/2015, 15:17
... Murine Model of Tuberculosis” National University of Singapore, 7th December 2011 Lakshminarayana SB Pharmacokinetics and pharmacodynamics of NITD609 and spiroindolone analogs in a murine malaria model ... for C max and AUC of PA-824 (A), NI-622 (B), and NI-644 (C) 94 Figure 27 Dose linearity test by power regression analysis in lungs for Cmax and AUC of PA-824 (A), NI-622 (B), and NI-644 ... rapid emergence of resistance against standard TB drug regimen, new drug candidates with novel mechanisms of action are needed urgently Figure History of drug discovery and development of treatment...
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Implementation of a drug discovery tool for the evaluation of anti fibrotic compounds application in fibrovascular disorders
Ngày tải lên :
09/10/2015, 11:07
... blotting of the medium and the cell layer fraction of HSF culture……………………………………………………………… 67 Figure 4.17 The schematic drawing of the effect of volume exclusion in the distribution of procollagen and ... maximum excitation and emission of DAPI when it is bound to dsDNA is 358 nm and 461 nm respectively Figure 2.2 The chemical structure of DAPI Figure 2.3 Excitation and emission profiles of DAPI bound ... structure of MTT and the corresponding reaction product, formazan…………………………………………………… Figure 2.2 The chemical structure of DAPI……………………………………….9 Figure 2.3 Excitation and emission profiles of DAPI...
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