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A guide to drug discovery — opinion: Finding the sweet spot: the
A guide to drug discovery — opinion: Finding the sweet spot: the

... Much has been written about the fragmentbased drug discovery approach31, which is based on identifying smaller, lower-affinity compounds (typically with a molecular mass of ~150–250 Da and with target affinity in the high micromolar to low millimolar range) than those used in conventional high-throu ...
Oxidative DNA base modifications in peripheral
Oxidative DNA base modifications in peripheral

... the drug for dGdC-rich regions flanked by A:T base pairs.9 Unfortunately, little evidence has been developed to demonstrate that intercalation of DNA by doxorubicin, per se, could explain the varied biochemical alterations (or mutagenicity) produced by this drug.10 Furthermore, because of the interc ...
Oxidative DNA base modifications in peripheral
Oxidative DNA base modifications in peripheral

... the drug for dGdC-rich regions flanked by A:T base pairs.9 Unfortunately, little evidence has been developed to demonstrate that intercalation of DNA by doxorubicin, per se, could explain the varied biochemical alterations (or mutagenicity) produced by this drug.10 Furthermore, because of the interc ...
120:452 Lab in Cellular and Molecular Biology: Molecular
120:452 Lab in Cellular and Molecular Biology: Molecular

... Lecture and laboratory course on the principles and techniques of molecular biology. The laboratory portion of the course will immerse students in a semester-long laboratory project, in which the students will perform molecular methods (isolation of RNA and plasmid DNA, PCR, restriction digests, clo ...
benzoyl benzoic acid based 1,3,4-oxadiazole analogues
benzoyl benzoic acid based 1,3,4-oxadiazole analogues

... biological activity of NSAIDs is associated to suppression of prostaglandin biosynthesis by inhibiting the enzyme cyclooxygenase (COX).COX is an endogenous enzyme which catalyzes the conversion of arachidonic acid into prostaglandins. The isoforms(COX-1 and COX-2) catalyzethe same biochemical transf ...
An Innovative Approach to New Antimicrobial Drugs SUMMARY
An Innovative Approach to New Antimicrobial Drugs SUMMARY

... coli   DHFRs.   This   will   require   the   production   of   DHFR   substrates   (NADPH   and   dihydrofolate)   with   suitably  positioned  isotopic  labels.  We  have  already  cloned  the  genes  encoding  all  enzymes  required   for ...
Structure-based drug design strategies in medicinal
Structure-based drug design strategies in medicinal

... target proteins (i.e., intermolecular interactions between amino acid residues of the target active site and the chemical groups of the lead candidates). Molecules that mimic the transition state of enzyme catalyzed reactions are interesting examples [3-12]. Early drug discovery steps usually requir ...
STUDY OF HALOGEN SUBSTITUENT ON DOCKING AND 3D
STUDY OF HALOGEN SUBSTITUENT ON DOCKING AND 3D

... approaches in drug discovery. The structured knowledge of the binding compatibilities of the active site residues to specific groups as the agonist and antagonist lead to proposals for synthesis of very specific agents with a high probability of ...
Microsoft Word - 07_ORMLRI000_Moss.doc
Microsoft Word - 07_ORMLRI000_Moss.doc

... original full model over a 15-year time period with R-square greater than 0.99 for a wide range of 264 compounds and material thicknesses. Moreover, the chemical concentration at the material surface can be simply calculated from the derivative of this two-exponential model, which also agrees well w ...
Protein-Ligand Binding
Protein-Ligand Binding

... Proteins: functions, sequences and folds Proteins are varied molecules that execute many different cellular functions. Enzymes, proteins that catalyze chemical reactions, are of particular medicinal interest. For example, the statins (above) bind and inhibit the cholesterol synthesis enzyme HMG-CoA ...
Document
Document

... Mass-Mass Problems ...
Weathering
Weathering

... ions and drive them into solution. • As a result, the mineral's atomic structure is changed into a new form. It is a process whereby silicate minerals like potassium feldspar are weathered and a clay mineral is formed. ...
in silico predictive model to determine vector
in silico predictive model to determine vector

... has determined that this transporter system might be a suitable drug delivery vector, because it is only occupied at 25 percent of Michaelis–Menten constant (Km) with choline plasma concentration.7,10 However, the membrane-associated and polytopic state of this choline transporter affects its succes ...
Can - La Quinta High School
Can - La Quinta High School

... the most basic and smaller unit for elements or matter. 2) You typically don’t find an element to be alone because they tend to bond and make compounds. 3) A solid holds its shape and has a fixed volume. A liquid takes the shape of its container and has a fixed volume. A gas takes the shape and volu ...
Protein–Ligand Interactions as the Basis for Drug Action
Protein–Ligand Interactions as the Basis for Drug Action

... • Ligand  (the  key..)  is  typically  flexible • Also  protein  is  adapting  a  different  conformation   upon  ligand  binding • If  we  know  the  protein  target  then  “Structure-­‐ based  design”  is  used  (methods  like  docking) • It ...
Computational Studies on Effects of MDMA as an Anticancer Drug
Computational Studies on Effects of MDMA as an Anticancer Drug

... the HF ⁄ 6-31G* and DFT ⁄ 6-31G* (28,29). The MDMA structure and geometry were optimized at the B3LYP level using the 6-31G* basis set. To find the most stable equilibrium structure for MDMAÆÆÆBase pairs complexes, the initial guess structures are considered based on PM3 semiempirical calculations. ...
MAIN EXAM 2012 - University of KwaZulu
MAIN EXAM 2012 - University of KwaZulu

... The following equilibrium process has been studied at 230 oC: 2NO(g) + O2(g) ⇌ 2NO2(g) The concentration of the reacting species at equilibrium was found to be [NO] = 0.0542 M, [O2] = 0.127 M and [NO2] = 15.5 M. Calculate the equilibrium constant, Kc. ...
Map of the unit: Aspects of Agriculture
Map of the unit: Aspects of Agriculture

... Map of the unit: Aspects of Agriculture This shows the relationship between the Storyline, the Activities and the Chemical Ideas. To aid planning, laboratory-based practical work is indicated by (P), activities involving IT skills are indicated by (IT) and those developing study skills by (S). ACTIV ...
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Document

... extraneous receptor, e.g. rsCD4/HIV synthetic receptor mimics, e.g. sialic acid derivatives/influenza virus. ...
1. CHEMICAL MATERIAL, PREPARATION, AND
1. CHEMICAL MATERIAL, PREPARATION, AND

... Indigestion, LD50 : tests with rats have established that even concentrated, 0,05 %,. MyGreenClean solutions do not cause death. Inhalation, LC50: not established. Through skin, LD50 : not established. Irritation: tests with rats guinea-pigs have established that long-term skin contact of concentrat ...
Using Hess` Law of additive equations, rearrange and
Using Hess` Law of additive equations, rearrange and

... Therefore, we just rearrange the chemical equations above to get the correct chemical species on the proper side of the equation, as well as eliminating everything else. If we switch a chemical equation around, then we reverse the sign of the enthalpy term. Sound fair? H. + .OH  H2O HCl  H. + Cl. ...
PolyMedix Presents Antibiotic Data at the 50th Interscience
PolyMedix Presents Antibiotic Data at the 50th Interscience

... About PolyMedix, Inc. PolyMedix is a publicly traded biotechnology company focused on the development of novel drugs for the treatment of serious infectious diseases and acute cardiovascular disorders. PolyMedix uses a rational drug design approach to create non-peptide small molecule drug candidate ...
Structure-based drug design - Biomolecular Structure Center
Structure-based drug design - Biomolecular Structure Center

... protein in complex with the lead molecule can be extremely useful in suggesting ways to improve the affinity of the lead for the target. Some of the computational tools that assist in this are described in the next section. It is important to realize, however, that the basic scientific understanding ...
Evolution: Exhibition Notes 2
Evolution: Exhibition Notes 2

... DNA can be used as a tool to study evolution. By comparing the DNA of different species we can see how closely related they are and sometimes trace the pathway through which they evolved. The more closely related two organisms are, the more similar their DNA will be. Conversely, species with very di ...
The lead compound
The lead compound

... • Carried out on whole cells, tissue cultures, or isolated organs • Affinity - strength with which compounds bind to a receptor • Efficacy - measure of maximum biochemical effect resulting from binding of a compound to a receptor. • Potency - concentration of an agonist required to produce 50% of th ...
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DNA-encoded chemical library



DNA-encoded chemical libraries (DEL) is a technology for the synthesis and screening of collections of small molecule compounds of unprecedented size. DEL is used in medicinal chemistry to bridge the fields of combinatorial chemistry and molecular biology. The aim of DEL technology is to accelerate the drug discovery process and in particular early phase discovery activities such as target validation and hit identification.DEL technology involves the conjugation of chemical compounds or building blocks to short DNA fragments that serve as identification bar codes and in some cases also direct and control the chemical synthesis. The technique enables the mass creation and interrogation of libraries via affinity selection, typically on an immobilized protein target. A homogeneous method for screening DNA-encoded libraries has recently been developed which uses water-in-oil emulsion technology to isolate, count and identify individual ligand-target complexes in a single-tube approach. In contrast to conventional screening procedures such as high-throughput screening, biochemical assays are not required for binder identification, in principle allowing the isolation of binders to a wide range of proteins historically difficult to tackle with conventional screening technologies. So, in addition to the general discovery of target specific molecular compounds, the availability of binders to pharmacologically important, but so-far “undruggable” target proteins opens new possibilities to develop novel drugs for diseases that could not be treated so far. In eliminating the requirement to initially assess the activity of hits it is hoped and expected that many of the high affinity binders identified will be shown to be active in independent analysis of selected hits, therefore offering an efficient method to identify high quality hits and pharmaceutical leads.
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