background to chemistry of small and large molecules

DRUG DISCOVERY docx

Ngày tải lên : 29/03/2014, 21:20

... insensitivity to inhibitors of growth, unlimited potential for replication (reactivation of telomerase), invasiveness, the ability to metastasis and to sustain angiogenesis, and resistance of apoptosis ... important car‐ otenoid present in tomatoes and tomato products, and their dietary intake has been linked to a decreased risk of chronic illnesses such as cancer and cardiovascular disease [136,137] ... esculentum) and tomato-based products are a source of important nu‐ trients and contain numerous phytochemicals, such as carotenoids, that may influence health (carotenoids such as phytofluene, phytoene,...

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scientific american - 2001 08 - cyber cells - simulating life for drug discovery

Ngày tải lên : 12/05/2014, 16:09

... positions 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 ... among many of our ancestors Broken and scattered human bones, in some cases thousands of them, have been discovered from the prehistoric pueblos of the American Southwest to the islands of the Paciﬁc ... per pound, acetone sells for about $0.15 and toluene about $0.10 Of course, because ionic liquids can be recycled, a few tons would replace many tons of organic solvent Toxicity and environmental...

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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

... Wilson, and Mark von Itzstein Glossary Index Ed E Moret and Jan P Tollenaere 669 699 727 747 769 Contributors Orlando Acevedo Center for Computational Studies and Department of Chemistry and Biochemistry, ... 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 aimed toward ... hydrogen bond donors and acceptors [20,21] 2.6 Torsional Angles Four consecutive atoms dene the torsional bond (see Fig 1) A large number of dierent torsional types therefore exist, and general parameters...

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fragment based drug discovery and x-ray crystallography

Ngày tải lên : 29/05/2014, 23:54

... energy of ligand binding” is normally expressed in kilocalories per mole and the number of heavy atoms refers to the number of non-hydrogen atoms in the ligand Of course, the free energy of ligand ... 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 ... to describe the Gibbs free energy 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...

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DRUG DISCOVERY RESEARCH IN PHARMACOGNOSY ppt

Ngày tải lên : 27/06/2014, 10:20

... 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, ... resolution MS], IT[ion traps], TOF[time of flight] and QQQ[triple quadrupoles] MS is a destructive technique In conjunction with UV and IR, and tandem and hyphenations MS is able to give detailed information ... the splitting patterns (multiplicity) of protons are due to protons on adjacent group of protons; peak is split into (n+1) by n equivalent and adjacent H-atoms in the metabolite There are now...

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DRUG DISCOVERY AND DEVELOPMENT – PRESENT AND FUTURE pptx

Ngày tải lên : 27/06/2014, 17:20

... Majority of failures occurred in Phase and were attributed to the lack of efficacy proof of concept, lack of objective and robust biomarkers, inadequate predictivity and poor translation of scientific ... up to 13.5 years and 1.8 billion U.S dollars to bring a new drug to the market There is a growing urgency to identify and develop more effective, efficient, and expedient ways to bring safe and ... several of these plants are being globally used by thousands of licensed Vaidyas and other practitioners and even as a part of household tradition Looking into this background it is desirable to understand...

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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

... Figure 21: Re-docking of ligand (R36) into target structure 1LEE in parameter set (top) and parameter set (bottom) 85 Figure 22: Re-docking of ligand (R36) into target structure 1LEE ... duration of time (on the left hand side) and percentage of total expenses involved in each stage (on the right hand side) Also demonstrates the total time and expense involved bringing a drug into ... process in terms of costs and time [60] This Figure illustrates that a total of ~30% of the total costs and 15% of time can be saved by utilizing rational approaches 21 Chapter State of the art on...

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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

... to the lack of atomic parameters, 10 of the 2,186 ligands failed to go through the descriptor calculations) and 2,184 small molecules randomly selected from ACD-SC (Available Chemicals Directory-Screening ... metabolism-relevant ligands Click here data file bio-ligands Ligands and theand2 of bio-ligands and binding ATP, ligands Additionalfor file 1ownerships of metabolism-relevantADP and block numbers of for proteins ... weight, total bond counts, number of non-hydrogen atoms and number of carbons atoms) and topological properties (such as Kappa topological indices, subgraph topological counts, Kier and Hall...

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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

... The power of the method was illustrated by the identification and use of kidney biomarkers as early predictors of nephrotoxicity Stephen Durham (Bristol-Myers Squibb, Princeton, USA) and James ... 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 ... Burley and Park than the more uniform laboratory populations For example, his studies of c-Kit inhibitors in canine mast-cell tumors revealed consistently different pharmacokinetic and toxicity profiles...

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Báo cáo y học: "Digital drug discovery" pot

Ngày tải lên : 14/08/2014, 14:22

... mice to understand and treat human disease He described his vision of extending today’s healthcare paradigm of diagnosis and therapy to include predisposition screening, targeted monitoring, and ... from species to species Kamp and colleagues have induced human embryonic stem cells (hESCs) to differentiate into cardiomyocytes, and have used these cells to screen for drug toxicity and related ... developing the tools needed to understand the performance of geneexpression microarrays Such tools are likely to include standards, reference data, measurement methods, statistical methods, and thermodynamic...

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synthesis of novel heterocycles for drug discovery using radical cascade reactions

Ngày tải lên : 14/11/2014, 06:18

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solid phase microextraction in drug discovery

Ngày tải lên : 14/11/2014, 09:52

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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, ... proved too toxic to contemplate their clinical use Rather than abandon the research, Curd wondered if just part of the pyrimidine moiety might be incorporated to give products with reduced toxicity, ... little-known journal, news of an effective oral alternative to insulin for some forms of diabetes spread www.rsc.org/eic of the 39 patients, 14 showed satisfactory control of the disease with metformin...

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In silico methodologies for selection and prioritization of compounds in drug discovery

Ngày tải lên : 08/09/2015, 22:12

... values of the 14 descriptors (Table 2.2) for each compound are collated and converted into a vector of descriptors Hence the input from the library of compounds into RFC is a matrix of descriptors ... consists of nodes, branches and leaves Each node corresponds to one of the descriptors and branching of the node to give “children” nodes provides the possible values of that descriptor Each ... vector This matrix of descriptors is labelled internally as Class Next, RFC randomly samples from the univariate distributions of the descriptors to create new vectors of synthetic ‘descriptors’...

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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

... converted to Xa via factor VIIa, tissue factor, and cofactors like calcium and phospholipids Propagation of the coagulation cascade occurs at this step, where factor X is activated The activated factor ... methanol extract (100 ppm) Chromatograms are total ion 76 xv chromatograms of selective ion monitoring (SIM) of α- and β-amyrin (m/z 203, 218, 428) and methyltestosterone (m/z 43, 124, 302) Figure ... Figure 3.9 Gas chromatograms of (A) mixture of α-amyrin (peak 3; ppm) and β-amyrin standards (peak 2; ppm) and the internal standard, methyltestosterone (peak 1; 1ppm) spiked into HPLC grade methanol...

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Development of database and computational methods for disease detection and drug discovery

Ngày tải lên : 10/09/2015, 09:04

... respect to the total number of compounds in the hit list; and the enrichment factor (EF) is the hit rate divided by the total number of hits in the full database relative to the total number of compounds ... hit-rate and enrichment factor of ML tools are in the range of 55%~81%, 0.2%~0.7% and 110~795 respectively [88, 91, 93], compared to those of 62%~95%, 0.65%~35% and 20~1,200 by SBVS tools [98, ... VS is known to contribute to discovery of hits and lead compounds and VS has been investigated and explored intensively Various tools and applications have been developed according to VS However,...

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Biointormatics of targeted therapeutics and applications in drug discovery

Ngày tải lên : 12/09/2015, 09:10

... 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 to increase ... traditional cytotoxic chemotherapy to molecularly targeted therapeutics The mechanisms of action and toxicity profiles of molecularly targeted drugs are different from traditional cytotoxic chemotherapy ... structure modifications in order to become drug.(9) An assay to test the potency of compounds against the target needs to be developed and large chemical libraries of small molecules can then be screened...

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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

... no immunity to the parasite A small percentage of merozoites, differentiate into male and female gametocytes, which are taken up by the mosquito in her blood meal Male and female gametocytes fuse ... 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 ... expensive, and often causes severe side effects MDR-TB is resistant to at least isoniazid and rifampicin, and XDR-TB is resistant to isoniazid, rifampicin, fluoroquinolones and at least one of the...

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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

... direction: FLUOstar offers the flexibility in the reading direction: top-top, top-bottom, bottombottom, bottom-top (the first referred to the excitation source point and the latter referred to the emission ... macromolecules bind to one another, which leads to a decrease in the total free energy of the solution The more solute molecules present in a solution and the larger they are, the less randomly ... 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 to dsDNA...

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Human embryonic stem cells as a cellular model for osteogenesis in implant testing and drug discovery

Ngày tải lên : 16/10/2015, 15:38

... like to express my sincere gratitude to my supervisor associate Prof Cao Tong who guided me through the master’s program He allows me to think independently and is always there to listen and give ... able to represent human physiology fully because lack of chromosomal integrity hESCs and their derivatives are genetically untouched cells and able to be passaged without limit Use of hESCs and ... should be able to form teratomas when injected into animal models and they should be able to differentiate into cells from all primary germ layers namely endoderm, mesoderm and ectoderm[5] 2.1.4...

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