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Topic: Drug design

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Drug discovery

Medicinal chemistry

Chemical structure

Computational chemistry

Protein structure prediction

Chemotherapy

QSPR

Density functional theory

Chemical conformation

British National Formulary

Monte Carlo method

Numerical analysis

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List of publications in chemistry

	Drug design
		Typically a drug target is a key molecule involved in a particular metabolic or signalling pathway that is specific to a disease condition or pathology.
		Unlike the historical method of drug discovery, by trial-and-error testing of chemical substances on animals, and matching the apparent effects to treatments, rational drug design begins with a knowledge of specific chemical responses in the body, and tailoring combinations of these to fit a treatment profile.
		An important case study in rational drug design is imatinib, a tyrosine kinase inhibitor designed specifically for the bcr-abl fusion protein that is characteristic for Philadelphia chromosome-positive leukemias (chronic myelogenous leukemia and occasionally acute lymphocytic leukemia).
	www.ibpassociation.org /encyclopedia/Pharmacology/Drug_design.php (681 words)

	Drug design - Wikipedia, the free encyclopedia
		Drug design is the approach of finding drugs by design, based on their biological targets.
		Typically a drug target is a key molecule involved in a particular metabolic or signalling pathway that is specific to a disease condition or pathology, or to the infectivity or survival of a microbial pathogen.
		Unlike the historical method of drug discovery, by trial-and-error testing of chemical substances on animals, and matching the apparent effects to treatments, rational drug design begins with a knowledge of specific chemical responses in the body or target organism, and tailoring combinations of these to fit a treatment profile.
	en.wikipedia.org /wiki/Drug_design (457 words)

	Bioinformatics in Structure-Based Drug Design
		Structure-based drug design is one of several methods in the rational drug design toolbox.
		Drug targets are typically key molecules involved in a specific metabolic or cell signaling pathway that is known, or believed, to be related to a particular disease state.
		Drug compounds are designed to inhibit, restore or otherwise modify the structure and behavior of disease-related proteins and enzymes.
	www.b-eye-network.com /view/2593 (1174 words)

	C&EN: SCIENCE & TECHNOLOGY - STRUCTURE-BASED DRUG DESIGN
		In structure-based drug design, the three-dimensional structure of a drug target interacting with small molecules is used to guide drug discovery.
		drug discovery is certainly one of the goals of structure-based drug design, Structural Genomix' Milburn cautions against thinking of it in those terms.
		Syrrx, Structural Genomix, and Cambridge, England-based Astex Technology are basing their structure-based drug design programs on high-throughput X-ray crystallography.
	pubs.acs.org /cen/coverstory/7923/7923drugdesign.html (5269 words)

	IRB Information Sheets--Drugs and Biologis - Updated 9/98
		Group C drugs are generally Phase 3 study drugs that have shown evidence of relative and reproducible efficacy in a specific tumor type.
		In these situations, active-control trials showing no difference between the new drug and control are of little value as primary evidence of effectiveness and the active-control design (the study design most often proposed as an alternative to use of a placebo) is not credible.
		FDA believes that early drug and biologic trials can be safely conducted in women even before completion of all animal reproduction studies through protocol designs that include monitoring for pregnancy as well as measures to prevent pregnancy during exposure to investigational agents.
	www.fda.gov /oc/ohrt/irbs/drugsbiologics.html (3223 words)

	The Bioinformatics Center at Rensselaer and Wadsworth. Research -- Drug Design
		Introduction: designing drugs to treat substance abuse in humans is extremely challenging area of modern pharmacology.
		Wentland's research is to design and synthesize potential medications to treat addiction to cocaine and heroin abuse in humans.
		His working hypothesis is that agents possessing the opioid receptor profile of kappa agonist/mu antagonist have the potential for treating addiction via modulation of tonal dopamine levels in the nucleus accumbens (the pleasure seeking area) of the human brain.
	www.bioinfo.rpi.edu /research/drug_design.html (460 words)

	BioCryst Pharmacueticals - structure based drug design and crystallography
		The Company's structure-based drug design involves the integrated application of traditional biology and medicinal chemistry along with an array of advanced technologies, including X-ray crystallography, combinatorial chemistry, computer modeling of molecular structures and protein biophysical chemistry, to focus on the three-dimensional molecular structure and active site characterization of the proteins that control cellular biology.
		The initial targets for structure-based drug design are selected based on their involvement in the biological pathways integral to the course of a disease.
		Crystallography, or the study of crystals, is the scientific discipline that is at the center of structure-based drug design.
	www.biocryst.com /structure_baseddrugdesign.htm (891 words)

	Molecular Design: Rational Drug Discovery, Biomaterials and Nanotechnology
		This initiative contributes to the development and refinement of next-generation drugs and materials used in a variety of applications including Rational Drug Design and Nanobiology.
		Rational Drug Design refers to the use of specialized molecular modeling software running on fast computers equipped with molecular visualization capabilities to accelerate the drug discovery process.
		RDD involves the design and optimization of small, organic therapeutics from the ideal case, where a protein structure is available, to the other extreme where only a small collection of 'hits' from high throughput screening can be utilized.
	informatics.umdnj.edu /research/molecular_design.htm (652 words)

	Computers in Drug Design
		The presentation is designed to allow you to interactively participate and try some of the activities performed by researchers who use computers to discover and optimize medicinally useful materials.
		A drug is a substance used in the treatment or prevention of disease.
		Evidence of the use of medicines and drugs can be found as far back in time as the first Egyption dynasty, 3100 B.C. For the majority of the time drugs have been used, discovering them has been a trial-and-error process.
	www.cem.msu.edu /~parrill/design/drugdesign.html (529 words)

	RACHEL Background and Theory
		This is crucial to the design of pharmaceuticals since any successful drug must incorporate the appropriate chemical structures and present the pharmacophore to the receptor.
		Any drug that is taken undergoes a number of chemical reactions in the liver as the body attempts to neutralize foreign substances.
		Thus, utilizing computer aided drug design software to aid in the refinement of weak binding lead compounds is the most effective manner in which these tools can be employed.
	www.newdrugdesign.com /Rachel_Theory.htm (9911 words)

	Napier Postgraduate Courses Drug Design and Biomedical Science
		To develop an understanding of the principles underlying state-of-the-art technologies in drug design and discovery and their exploitations in biotechnology.
		To equip students with a demonstrable understanding of the chemical principles of drug design in relation to the identification of biological molecular targets.
		The MSc in Drug Design and Biomedical Science is focused on the rapidly expanding developments in multi-disciplinary science at the interface of modern molecular biology and chemistry.
	www.lifesciences.napier.ac.uk /postgrad/drugdesign.htm (1432 words)

	ChemoSoft / Modules / Drug design
		It seems hardly possible to influence the stage of clinical investigations, but it can be real to affect the discovery research stage, which takes 10 years (in other words, 2/3 of the total drug discovery process) and about 1/2 of the total cost.
		A solution is called the "rational drug design" or "computer-assisted drug design" or "computer-aided drug design".
		The rational drug design is the design of drugs guided by information.
	www.chemosoft.com /modules/drug_design (310 words)

	[No title]
		The AIDS story is dramatic, but structure-based drug design has produced several other life-saving drugs that are a vital part of every day for people with a wide range of health problems including arthritis, glaucoma, and the flu (Table 1).
		Scores of drugs developed from structure-based drug design are in the industry pipeline.
		Part of the reason is that structure-based drug design is actually a collection of technologies that includes molecular biology, computational chemistry, and bioinformatics.
	publications.nigms.nih.gov /factsheets/structure_drugs.html (971 words)

	ECSTASY AND ILLEGAL DRUG DESIGN +
		These drugs, such as the analogues of fentanyl (brand name 'china white') and meperidine ('synthetic heroin') were said by the DEA to have been produced by clandestine chemists so as to circumvent drug laws by creating new uncontrolled substances based on existing controlled drugs.
		The DEA contended that MDMA was a designer drug because of its similarity to an already illegal substance 3,4methylenedioxyamphetamine or MDA.
		The term 'dance drug scene' is used in this article to cover all of the dance/house/garage/techno/rave/club scene which has evolved in Scotland since 1988 and where (dance) drugs such as Ecstasy, amphetamines or LSD have allegedly been used.
	www.drugtext.org /library/articles/956311.html (7965 words)

	Medical Design Magazine :: Drug-Coated Implants for Pinpoint Delivery
		Stents coated with drugs that inhibit cell growth and migration, as well as agents that inhibit inflammation, have been shown to prevent restenosis.
		It is also impractical to deliver drugs to the retina from outside of the eye because of diffusional barriers in the tissues at the front of the eye.
		The duration of drug release using a fast-release formulation is approximately 140 days, while duration from medium and slow-release formulations approaches 1 year and 3 years, respectively.
	www.medicaldesign.com /articles/ID/12199 (1221 words)

	IMA-MSI Rational Drug Design Workshop
		Drug research and discovery are of critical importance in human health care and are becoming increasingly expensive, while the need for new drugs is also increasing.
		In addition to the oral presentations, the workshop included two panel discussions, one examining the most important current problems in drug design that may be computationally tractable, and the second on emerging areas of study in which improvements in scientific knowledge over the next few years may enable the fruitful application of computational methods.
		The overall goal of this workshop was to bring together scientists and mathematicians to examine the current state of this very broad and interdisciplinary field of research, and to identify the areas where cross-fertilization of ideas and collaborative research might most effectively advance the field.
	www.msi.umn.edu /general/Symposia/Drug_design.html (368 words)

	Physical and Biological Computing Group: Computer Assisted Pharmaceutical Drug Design
		Computer-aided drug design is a significant component of rational drug design, and is becoming more relevant as the understanding of molecular activity improves and the amount of available experimental data that requires processing increases.
		A fundamental assumption for rational drug design is that drug activity is obtained through the molecular binding of one molecule (the ligand) to the pocket of another, usually larger, molecule (the receptor, commonly a protein).
		By binding to these macromolecules, drugs may modulate signal pathways, for example by altering sensitivity to hormonal action, or by altering metabolism, for example by interfering with the catalytic activity of the enzyme.
	www.cs.rice.edu /CS/Robotics/bioinformatics/drug.html (1125 words)

	New DNA recognition method determines drug design
		In addition the drug is a perfect fit in the heart of the junction: a round peg in a round hole.
		“This is a significant step in drug design for DNA recognition and it is an absolutely crucial step forward for medical science researchers worldwide who are working on new drug targets for cancer and other diseases,” said Mike Hannon, from the University of Birmingham's School of Chemistry.
		A number of current anti-cancer drugs target disease at DNA level, but they are not specific in their approach and this means that they can cause unpleasant side effects.
	www.drugresearcher.com /news/ng.asp?id=66073 (602 words)

	Cheminfostream: Structure-based Drug Design
		While there are a multitude of approaches being deployed in early stage drug discovery, few have undergone the multitude of changes that structure based drug design has over the past 10-20 years.
		The main objective of the Structure Based Drug Design symposium is to present several case studies of structure based design highlighting some of the diverse approaches deployed to illustrate best practices for the next time they will repeat the process.
		During the in silico drug discovery process, these complicated workflows are coupled with simulations that involve the characterization of hundreds if not thousands of biomolecular structures at a time.
	barryhardy.blogs.com /cheminfostream/2006/09/structurebased_.html (2719 words)

	Drug Design Projects
		Another group of drug used in humans as a hypolipidemic drug is fibric acid derivative.
		It may be proposed that the amide and hydrazide moieties favor the uptake of the drug by the organism.
		The anti-biotic activity of d-cycloserine is attributed to its resemblance to d-alanine; it’s proposed that it acts as a false substrate of alanine.
	www.hp-h.us /b/dddesigns/project.html (742 words)

	drug_design
		Structure-based drug design (SBDD) is the process of using information (obtained by X-ray crystallography) about the three-dimensional shapes of proteins to model the interaction of protein molecules with small molecules (ligands) that are potential drugs.
		By de novo design and optimization, an inhibitor molecule can be made to complement the ligand-binding cavity of a protein in terms of its shape and chemical properties.
		A technique for empirically relating the activities of potential drug candidates with their chemical structures is known as quantitative structure-activity relationships or QSAR.
	www.hwi.buffalo.edu /Scientists_Do/Drug_Design.html (421 words)

	Amazon.co.uk: The Organic Chemistry of Drug Design and Drug Action: Books: Richard B. Silverman (Site not responding. Last check: 2007-11-05)
		Standard medicinal chemistry courses and texts are organized by classes of drugs with an emphasis on descriptions of their biological and pharmacological effects.
		It gives an organic chemist's perspective of how drugs are designed and function and teaches organic chemists and biochemists the fundamentals of drug design and drug action using drugs as examples.
		It outlines and goes into some detail about the drug design process and clearly describes the mechanisms by which enzymes work and drugs are metabolized.
	www.amazon.co.uk /Organic-Chemistry-Drug-Design-Action/dp/0126437327 (913 words)

	(D2OL)™ - Drug Design and Optimization Lab - Home
		Drug Innovation 2000 Expand use of existing drugs.
		The Drug Design and Optimization Lab (D2OL) works to discover drug candidates against Anthrax, Smallpox, Ebola and SARS and other potentially devastating infectious diseases.
		Using this computing power, our proprietary methodology to identify targets (focusing on epidemiology, drugability and the target's role in the pathogen's lifecycle) and collaborating with experts in computational chemistry and structure based drug design, the (D2OL) initiative is working to improve our society's ability to respond to the ever increasing threats in a timely manner.
	www.d2ol.com (391 words)

	CSBi :: Improving Drug Design (Site not responding. Last check: 2007-11-05)
		The drug is used to boost the immune system of cancer patients who undergo radiation or chemotherapy.
		Rapid clearance is a common problem with protein drugs and greatly limits their therapeutic use.
		The traditional thinking has been that the efficacy of drugs such as G-CSF is dependent on specific and potent binding by the drug to a target that plays a role in disease.
	csbi.mit.edu /giving/realizing/drugdesign (376 words)

	QSAR and Drug Design
		QSAR currently are being applied in many disciplines, with many pertaining to drug design and environmental risk assessment.
		We will discuss the application of QSAR to drug design, some examples of which relied primarily on statistical correlation and some, on computer-based visualization and modeling.
		Receptor-based drug design incorporates a number of molecular modeling techniques, one of which is docking.
	www.netsci.org /Science/Compchem/feature12.html (3107 words)

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