• SMi has a long tradition of organising Advances and Progress in Drug Design that is a high-level, well-organised event dedicated to actual challenges and potential solutions related to rational drug design. (prweb.com)
  • Authoritative and cutting-edge, Rational Drug Design: Methods and Protocols aims to ensure successful results in the further study of this vital field. (springer.com)
  • Drug design , often referred to as rational drug design or simply rational design , is the inventive process of finding new medications based on the knowledge of a biological target . (wikipedia.org)
  • In contrast to traditional methods of drug discovery (known as forward pharmacology ), which rely on trial-and-error testing of chemical substances on cultured cells or animals , and matching the apparent effects to treatments, rational drug design (also called reverse pharmacology ) begins with a hypothesis that modulation of a specific biological target may have therapeutic value. (wikipedia.org)
  • See all of rational drug design , no other writeups in this node. (everything2.com)
  • Rational drug design can only be understood in the context of the traditional drug discovery process used by large pharmaceutical companies, a.k.a. (everything2.com)
  • Topics include rational drug design, NMR techniques in drug design, conformational analysis by NMR, macromolecular structure determination, protein-ligand interactions, drug-DNA interactions, and studies of enzyme mechanisms by NMR. (routledge.com)
  • Within the scope of rational drug design computational methods gain more and more importance to design workflows that are faster, more efficient and cheaper. (uni-erlangen.de)
  • As a replacement to animal models for drug development, organs-on-a-chip has been evaluated for many advantages and disadvantages and has shown a very wide range of applications in organ research and rational drug design. (scirp.org)
  • A method of rational drug design includes simulating polypeptides in a way that predicts the most probable secondary and/or tertiary structures of a polypeptide, e.g., an oligopeptide, without any presumptions as to the conformation of the underlying primary or secondary structure. (google.com)
  • Letters in Drug Design & Discovery publishes letters, mini-reviews, highlights and guest edited thematic issues in all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. (benthamscience.com)
  • Halogen bonding, the non-covalent interaction in which covalently bound halogens interact with Lewis bases, has now been utilized in the context of rational drug design. (nih.gov)
  • Eminent scientists write contributions on all areas of rational drug design and drug discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. (eurekaselect.com)
  • The authors discuss the parameters and processes important for the absorption, distribution and retention of drug compounds in the body, plus the potential problems created by their transformation into toxic byproducts. (google.com)
  • The term drug design describes the search of novel compounds with biological activity, on a systematic basis. (springer.com)
  • Kohn has collaborated with Tropsha to develop a new series of anti-epileptic drugs that could be even more powerful than one of his earlier discovered compounds. (sciencemag.org)
  • In collaboration with the team of JM Bolla at the UniversitĂ© Aix-Marseille (France), we are also evaluating the activity of original compounds originally designed as inhibitors of efflux but showing much broader synergistic effects with antibiotics, in our models of infections, including intracellular infections and activity against strains that show resistance to other antibiotic classes or mutations in their efflux systems. (uclouvain.be)
  • Furthermore, in vitro experiments complemented with computation methods are increasingly used in early drug discovery to select compounds with more favorable ADME (absorption, distribution, metabolism, and excretion) and toxicological profiles. (wikipedia.org)
  • These approaches represent systematic methodologies that thoroughly integrate structure-activity (SAR) and structure-metabolism (SMR) relationships and are aimed at designing safe, locally active compounds with improved therapeutic index (ratio of benefit vs. side effect). (wikipedia.org)
  • There are also compounds that can be considered as soft chemicals (e.g., malathion) or soft drugs (e.g., articaine, methylphenidate)even though they were not developed as such. (wikipedia.org)
  • This pharmacophore pattern can be derived from the 3D maximum common substructure (3D-MCSS) that these compounds have in common and it can help finding new lead structures necessary for drug design in medicinal chemistry (Figure 1). (uni-erlangen.de)
  • These ligands may warrant further study as so-called lead compounds for drug discovery. (emaxhealth.com)
  • The ability to screen compounds and accurately predict their binding properties using only computers would greatly impact the drug development process and many other aspects of biomedical research. (emaxhealth.com)
  • Computer-aided drug design (CADD) is an interdisciplinary subject, playing a pivotal role during new drug research and development, especially the discovery and optimization of lead compounds. (scirp.org)
  • The course also extends to a section on the design of diverse pharmacological agents which include compounds for imaging by positron emission tomography (PET), and kinase inhibitors. (edu.au)
  • Clearly though, a clinical trial is required next to tell us whether this drug or similar compounds are both effective and safe in hair loss patients. (dailymail.co.uk)
  • The rational design of novel compounds, useful as drugs, e.g., bioactive peptidomimetic compounds, and constrained analogs thereof, is thus made possible using the simulation methods and tools of the described invention. (google.com)
  • However, compounds made up entirely of "Y drugs" are treated as approved medications and don't require preauthorization. (businessinsurance.com)
  • We saw an immediate decrease in 'N drug' compounds in Texas" when its closed formulary went into effect in 2011, said Brian Allen, Westerville, Ohio-based vice president of government affairs at pharmacy benefit manager Helios. (businessinsurance.com)
  • But what we have since seen is a commensurate spike in compounds that are all 'Y drugs. (businessinsurance.com)
  • In Texas, 'Y drug' compounds are subject to retrospective review, which means "they're getting through the system and sometimes getting paid for before the retrospective review happens," Mr. Allen said. (businessinsurance.com)
  • Oklahoma's formulary, which is to expire in September, treats all compounds as 'N drugs, 'Mr. Allen said. (businessinsurance.com)
  • So if (formularies) treat compounds like 'N drugs,' then it can have an impact. (businessinsurance.com)
  • Molecular modeling and medicinal chemistry-based design, synthesis, evaluation and delivery of novel anti-microbial, anti-malarial, anti-cancer and anti-inflammatory compounds. (prospects.ac.uk)
  • That will be followed by the introduction of the Matched Molecular Pairs (MMP) concept that aims to design novel compounds faster. (chemaxon.com)
  • He worked for Pfizer for 24 years in the Pharmacokinetics, Dynamics and Metabolism Department contributing scientific leadership to the drug metabolism and pharmacokinetic evaluations on many drug discovery and development projects across a range of therapeutic areas including cardiovascular, allergy and respiratory, anti-infectives and sexual health. (google.com)
  • The new drugs thus designed achieve selective organ and/or therapeutic site drug targeting and produce safe therapeutic agents and safe environmental chemicals. (wikipedia.org)
  • One approach is the design of soft drugs (SDs), new, active therapeutic agents, often isosteric or isolelectronic analogs of a lead compound, with a chemical structure specifically designed to allow predictable metabolism into inactive metabolites after exerting their desired therapeutic effect(s). (wikipedia.org)
  • On the basis of this information, a multi-disciplinary approach is used to engineer therapeutic drugs and to allow substantive advances in targeted molecular medicine. (springer.com)
  • Moreover, articular cartilage, which is often the therapeutic target of disease-modifying drugs, presents a formidable biological barrier to drug delivery. (aiche.org)
  • Diffusion through cartilage is slower than the clearance rate of the joint, so free drug in the joint space is typically cleared before it can penetrate the depth of cartilage at a therapeutic concentration. (aiche.org)
  • Even modest improvements in intra-articular penetration and half-life could have a considerable impact on therapeutic drug exposure time between injections ( Figure 2 ). (aiche.org)
  • Improved drug delivery would extend the residence time of intra-articular drug therapies in joints, which would markedly increase the total time at therapeutic dose over the course of treatment. (aiche.org)
  • Diagnostic low-power ultrasound then could visualize the nanocapsules as they concentrated in a tumor, and therapeutic higher-dose ultrasound would release the drug at ground zero, sparing the rest of the body from dose-limiting toxicity. (news-medical.net)
  • Tropsha now develops models to test the relation between structure and activity of drug candidates and studies protein folding and the effects of mutations on protein structure. (sciencemag.org)
  • CADD, or "rational drug discovery," helps make it possible to select a more manageable number of candidates that can then be tested experimentally. (sciencemag.org)
  • The company plans to progress these five new highly innovative drug candidates in the areas of oncology, cardiology, and women's health into phase III clinical studies by 2015. (prweb.com)
  • Promising candidates are refined, the active ingredient is identified, and a drug is born. (everything2.com)
  • Numerate will be looking for drug candidates to block that protein. (xconomy.com)
  • The company has been refining its "in silico" method of evaluating drug candidates as an alternative to traditional lab procedures. (xconomy.com)
  • His lab will first test the drug candidates on human nerve cells grown in a lab dish, rather than in animals that have been engineered to develop a facsimile of Huntington's disease in humans. (xconomy.com)
  • SMi's 15th Annual Drug Design Conference will focus on biophysical techniques to highlight advancements in modelling protein conformations and drug candidates. (smi-online.co.uk)
  • This week they published very encouraging results where they describe the exclusive use of bioinformatics software to develop new potential drug candidates against a newly discovered, essential enzyme of the Malaria-inducing parasite, Plasmodium falciparum. (biologynews.net)
  • The University of Michigan will lead the effort to expand and enhance the molecular data needed to develop computer programs that more accurately predict potential drug candidates. (emaxhealth.com)
  • This paper mainly discusses the "druggability" and specificity of PTDs, the "druglikeness" of drug candidates, the methods and technologies of the discovery and validation of PTDs and their application. (scirp.org)
  • The immediate goal is to produce a limited number of lead drug candidates that can be advanced beyond lab tests into early animal studies. (xconomy.com)
  • The group, led by professor of chemistry and biochemistry Stewart Schneller, has designed a compound aimed at reversing the immune-blocking abilities of certain viruses, including Ebola. (auburn.edu)
  • J. Yang, "Application of Computer-Aided Drug Design to Traditional Chinese Medicine," International Journal of Organic Chemistry , Vol. 3 No. 1A, 2013, pp. 1-16. (scirp.org)
  • Kharlampieva - who creates her novel 'smart' particles while working at the intersection of polymer chemistry, nanotechnology and biomedical science - says there is an urgent, and so far unmet, need for such an easily fabricated, guided drug delivery system. (news-medical.net)
  • Building on the success of the previous editions, the Textbook of Drug Design and Discovery, Fifth Edition, has been thoroughly revised and updated to provide a complete source of information on all facets of drug design and discovery for students of chemistry, pharmacy, pharmacology, biochemistry, and medicine. (whsmith.co.uk)
  • In Peptide-Based Drug Design: Methods and Protocols , expert researchers provide a handbook which offers a selection of research and production tools suitable for transforming a promising protein fragment or stand-alone native peptide into a pharmaceutically acceptable composition. (springer.com)
  • Accompanying this progress has been a growing reliance of experimental researchers on computer-aided drug design (CADD). (sciencemag.org)
  • A team of researchers, led by Carolyn Cummins, at the University of Toronto, Ontario, has now shown that the protein LXR-beta is required in mice for glucocorticoid drugs to elicit many of their negative side effects. (redorbit.com)
  • Researchers at Duke University, led by Ashutosh Chilkoti , associate professor of biomedical engineering, have now generated a wealth of information about how drug carriers move through tumors and what sizes are best for targeting the tumors. (technologyreview.com)
  • The Duke researchers anesthetized mice, put them on a microscope platform, and injected fluorescently labeled drug carriers into their tail blood vessels. (technologyreview.com)
  • is a user-friendly online directory of life science companies designed to help scientists and researchers find and obtain the products they need quickly and easily. (biosupplynet.com)
  • Researchers at the Uppsala University (Sweden) are using a computer-assisted strategy for rapid drug design for various diseases. (biologynews.net)
  • There is a tremendous interest in these enzymes among drug researchers. (biologynews.net)
  • Advanced drug delivery systems developed by researchers can make this goal possible. (aiche.org)
  • Singapore, 12 December 2019 - Researchers from Singapore-MIT Alliance for Research and Technology (SMART), MIT's research enterprise in Singapore, and Nanyang Technological University (NTU) have designed an antimicrobial polymer that can kill bacteria resistant to commonly used antibiotics, including the superbug Methicillin-resistant Staphylococcus aureus (MRSA). (eurekalert.org)
  • While the next step for the research is to test the polymer on animals infected by MRSA in pig farms, the researchers are also preparing to have the drugs tested in clinical trials for use for the public. (eurekalert.org)
  • Using a cross-sectorial, transnational approach, the IDEAS network brings together leading public and private sector researchers in the field with ample experience in training to educate, promote and support the future leaders in medical statistics in general and in the design and analysis of early developmental studies in particular. (europa.eu)
  • This precise control of when and where doxorubicin or other cancer drugs are released could offer a noninvasive alternative to cancer surgery or systemic chemotherapy, the UAB researchers report in the journal ACS Nano, which has an impact factor of 13.3. (news-medical.net)
  • The British researchers first discovered a potential treatment in cyclosporine A - a drug given to patients after organ transplants since the 1980s to suppress their immune system. (dailymail.co.uk)
  • This hands-on training will introduce researchers to the concepts, methods and tools for structure and ligand based computational drug designing and discovery using the open source tools and the cloud computing facilities. (bioinformatics.org)
  • The articles published in Drug Designing: Open Access have been cited 22 times by eminent researchers all around the world. (omicsonline.org)
  • Teams send in their answers, and UW researchers constantly improve the design of the game and its puzzles by analyzing the players' problem-solving strategies. (nsf.gov)
  • The purpose of this review is to show how halogen bonding could be used in drug design, and in particular, to stimulate researchers to apply halogen bonding in lead optimization. (nih.gov)
  • This is a review of the structure and function of biological membranes and other cellular barriers used in drug transport. (google.com)
  • Key factors that regulate the biological activity of thesepolymeric vehicles were identified as drug solubility,composition, molecular weight, stereochemical configuration,and morphology. (diva-portal.org)
  • Online gamers have solved a longstanding scientific problem, perhaps leading the way to new anti-viral drugs,' said Carter Kimsey, program director in the National Science Foundation's (NSF) Division of Biological Infrastructure, which funded the research. (nsf.gov)
  • Comprehensive and up-to-date, Peptide-Based Drug Design: Methods and Protocols shows its subject to be an independent science on the rise, and provides scientists with a clear, concise guide for continuing this vital research. (springer.com)
  • The authors therefore suggest that glucocorticoid drugs designed to selectively target the glucocorticoid receptor and not LXR-beta should be safer than those currently in clinical use. (redorbit.com)
  • Several polymer drug carriers are in clinical trials in the United States and one is already used in Japan. (technologyreview.com)
  • You would use this information to design and select your carrier, and then you would want to go into clinical trials and see if it works," he says. (technologyreview.com)
  • Underlying the clinical failures of disease-modifying drugs and the shortcomings of approved drugs is inadequate drug delivery to target joint tissues (6, 7) . (aiche.org)
  • This article provides an overview of some of the design strategies used in drug delivery systems for joints, and discusses important considerations and challenges for clinical translation of these technologies. (aiche.org)
  • The new drug, by contrast, takes effect quickly and lasts at least 30 days, according to clinical studies. (latimes.com)
  • Dr. Samantha Meltzer-Brody , a psychiatrist at the University of North Carolina who led the clinical trials for the drug, said the medication is such an improvement over current therapies that she doubts the IV administration will discourage its use. (latimes.com)
  • Furthermore, there are particular problems in rare diseases and small biomarker defined subsets in oncology, where the required sample sizes for traditional clinical trial designs may not be feasible. (routledge.com)
  • Antibody-drug conjugates are powerful new treatment options for lymphomas and solid tumours, and immunomodulatory antibodies have also recently achieved remarkable clinical success. (ebscohost.com)
  • The article presents information on a clinical research study to be released by Celldex Therapeutics Inc. This study is related to CDX-011, an antibody drug conjugate (ADC) that contains a human monoclonal antibody, in patients with advanced breast cancer. (ebscohost.com)
  • After participating in a clinical trial for a new drug designed to prevent migraines, she says she now has only occasional headaches. (nytimes.com)
  • In clinical trials, people taking the new drugs reported no more side effects than those taking a placebo. (nytimes.com)
  • Dr. Tepper and Dr. Starling, like most leading migraine specialists, have consulted with the drug companies and enrolled patients in their clinical trials. (nytimes.com)
  • For a draft review of migraine drug s, the nonprofit Institute for Clinical and Economic Review surveyed patients with frequent migraines. (nytimes.com)
  • Dr. Hershey is involved in a clinical trial testing one of the new drugs in 12- to 17-year-olds and plans eventually to enroll children as young as age 6. (nytimes.com)
  • Scientists are taking the trial and error out of drug design by using powerful computers to identify molecular structures that have the highest potential to serve as the basis for new medications. (hoise.com)
  • The book series is essential reading to all scientists involved in drug design and discovery who wish to keep abreast of rapid and important developments in the field. (eurekaselect.com)
  • In a study led by Tony Holder's lab at the Francis Crick Institute and Ed Tate's satellite lab at the Crick and his lab at Imperial College London, scientists generated malaria parasites resistant to a promising new class of candidate antimalarial drugs. (infectioncontroltoday.com)
  • Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design . (wikipedia.org)
  • Molecular Modelling and Structure-based Drug Design, offered by the University of Leeds, is one of a number of online courses run jointly with The University of Manchester. (bio.net)
  • So structure-based drug design, what is it we're trying to achieve? (hstalks.com)
  • Kristian Stromgaard is a professor of chemical biology in the Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, at the University of Copenhagen and a director of the Center for Biopharmaceuticals, Copenhagen, Denmark. (whsmith.co.uk)
  • In its most common form, it involves modification of a known active scaffold or linking known active scaffolds, although de novo drug design (i.e., from scratch) is also possible. (springer.com)
  • Hartenfeller M, Schneider G (2011) De novo drug design. (springer.com)
  • Novo follows Pfizer Inc., AstraZeneca plc and Novartis AG in adopting AI-guided drug design, with the goal of improving efficiency. (biocentury.com)
  • Based on its pilot, Novo thinks it can cut in half the time and cost of drug discovery and lead optimization. (biocentury.com)
  • Chemotherapy drugs wash in and out of tumors quickly and end up attacking healthy tissues. (technologyreview.com)
  • Tashima T (2015) Possibilities of Cancer Chemotherapy Based on Transporter-Conscious Drug Design. (omicsonline.org)
  • This type of targeting could reduce side effects, such as when chemotherapy drugs destroy healthy cells instead of cancerous ones, but the biomechanics of this binding process are complex. (eurekalert.org)
  • Uniquely comprehensive, the book relates physicochemistry and chemical structure to pharmacokinetic properties and ultimately drug efficacy and safety. (google.com)
  • Nevertheless, current drug design also takes into consideration other relevant processes than influence drug efficacy and safety (e.g., bioavailability, metabolic stability, interaction with antitargets). (springer.com)
  • Initially, drug-eluting stents (DES) were compared to bare-metal stents (BMS) for efficacy. (medscape.com)
  • Even approved drugs in this category, such as corticosteroids and hyaluronic acid suspensions, are subject to debate with respect to their safety and/or efficacy (3-5) . (aiche.org)
  • Indeed, there has already been considerable improvement in increasing drug potency and specificity, with huge commercial impact world-wide. (smi-online.co.uk)
  • These data, in conjunction with comparative inhibition kinetics, provide insight into the molecular mechanisms that drive cysteine protease inhibition by vinyl sulfones, the binding specificity of these important proteases and the potential of vinyl sulfones as antiparasitic drugs. (nih.gov)
  • Biogen 's plans to resurrect its failed Alzheimer's drug sent shockwaves through the research community, including at local companies. (sdbj.com)
  • Although design techniques for prediction of binding affinity are reasonably successful, there are many other properties, such as bioavailability , metabolic half-life , side effects , etc., that first must be optimized before a ligand can become a safe and efficacious drug. (wikipedia.org)
  • His research interests include the role of molecular properties in drug disposition and computational modeling of ADMET properties. (google.com)
  • A dvances in biomedical and pharmacological research have continued to benefit humanity by producing drugs that either alleviate symptoms of disease or provide a cure. (sciencemag.org)
  • This reference book provides invaluable practical information to the scientist working in drug design or NMR research. (routledge.com)
  • Chilkoti describes their research as "an engineering test to figure out approximate design rules for how you might want to design or select polymers for cancer drug delivery. (technologyreview.com)
  • AUBURN UNIVERSITY-An Auburn University research team has produced a new drug candidate that could one day slow or even stop the deadly Ebola virus. (auburn.edu)
  • The drug design research taking place in his laboratory has focused on combatting a variety of virus-caused infections, including Smallpox, Yellow Fever, Hepatitis C and others. (auburn.edu)
  • Innovative drug research is of great significance and bright prospects. (scirp.org)
  • This paper mainly discusses CADD and their application to drug research, especially TCM modernization. (scirp.org)
  • These devices are becoming more and more common in research centers, clinics, and hospitals, and are contributing to more accurate studies and therapies, making them a staple technology for future drug design. (scirp.org)
  • The AMR IRG is a unique translational research and entrepreneurship program that aims to solve the growing threat of resistance to antimicrobial drugs. (eurekalert.org)
  • The Center for Drug Discovery, Design and Delivery (CD4) at Southern Methodist University's Dedman College of the Humanities and Sciences is a novel multi-disciplinary focus for scientific research targeting medically important problems in human health. (smu.edu)
  • SMi are very excited to announce that Amaury Enesto Fernandez-Montavlan, Lab Head HTS from Bayer, will be addressing delegates at 13th annual conference, Advances and Progress in Drug Design taking place on 17-18 February 2014, London UK. (prweb.com)
  • SMi Group are thrilled to announce that registration is now live to attend the 14th annual conference, Advances and Progress in Drug Design , taking place on 16th & 17th February 2015 in Central London. (prweb.com)
  • SMi's 15th annual Advances and Progress in Drug Design Conference will build on the success of our previous events and bring together a unique mix of senior executives from all over industry and academia and will be an unrivalled forum for problem-solving discussion and debate. (smi-online.co.uk)
  • Recent progress in structure-based anti-influenza drug design. (nih.gov)
  • In this review, we present an overview of recent progress in structure-based anti-influenza drug design, paying close attention to the increasing role of computation and strategies for overcoming drug resistance. (nih.gov)
  • In this tutorial review, we discuss recent progress in understanding the target sites and mechanisms of action of second-generation antipsychotic drugs. (rsc.org)
  • Drug-eluting stents (DES) are a standard metallic coronary stent with a polymer coating and an antiproliferative drug, which allows drug elution into the coronary wall for weeks to months after stent implantation. (medscape.com)
  • Attached to the stent is a polymer that is embedded with an antiproliferative drug, which allows drug elution into the coronary wall for weeks to months after stent implantation to reduce the local proliferative healing response. (medscape.com)
  • The group has worked with a polymer called dextran, but the results could apply to any polymer drug carrier. (technologyreview.com)
  • Previous studies of the movement of polymer drug carriers through tumors relied on single image points, rather than a continuous stream of images like the ones Chilkoti's group acquired. (technologyreview.com)
  • A powerful approach to controlled drug delivery isthe incorporation of the drug into a biodegradable polymericmatrix, which distributes the active substance in a controlledand sustained fashion as the polymer erodes. (diva-portal.org)
  • Designed for stability, the innovative new polymer degrades slowly in the body, giving it more time to work. (eurekalert.org)
  • Chemists at the University of Alabama at Birmingham have designed triple-threat cancer-fighting polymer capsules that bring the promise of guided drug delivery closer to preclinical testing. (news-medical.net)