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*  DSpace@MIT: Computational engineering of small molecules to treat infectious diseases
Rational drug design of small molecules has led to the development of robust therapeutics that are currently used in the clinic ... and designing novel therapeutics. On-target mutations in infectious diseases often render inhibitors ineffective and are one of ... We use this improved receptor model to design novel analogs that are predicted to bind better than the parent compound. Lastly ... Computational engineering of small molecules to treat infectious diseases. Research and Teaching Output of the MIT Community. ...
  https://dspace.mit.edu/handle/1721.1/109667
*  Expansion Therapeutics launches to target RNA with $55 million | January 8, 2018 Issue - Vol. 96 Issue 2 | Chemical &...
Nearly all small-molecule drugs bind to proteins, which are generally more structurally stable than RNA. Chemists have shunned ... RNA as a drug target for years, due to its floppy structure and the difficulty of designing drugs that selectively target one ... They list the use of fragment based screening by NMR and artificial intelligence to design their drugs. They are in Europe, but ... Expansion Therapeutics launches to target RNA with $55 million. Start-up will develop small molecules targeting RNA in the ...
  https://cen.acs.org/articles/96/i2/Expansion-Therapeutics-launches-target-RNA.html
*  C&EN's 2017 10 startups to watch
Most small-molecule drugs target proteins, but Arrakis is designing compounds that bind RNA molecules. Those that bind mRNA-the ... Relay Therapeutics. Probing protein motion to tackle tough drug targets. By Lisa M. Jarvis. At a glance. ... Design, make, test, repeat. Exscientia's drug discovery begins by feeding its AI algorithms mounds of existing data, which are ... Gilman doesn't expect all RNA molecules to selectively bind a drug, but he says that Arrakis wants to "find small molecules ...
  https://cen.acs.org/articles/95/i44/10-chemistry-startups-to-watch-2017.html
*  Scripps Research Scientists Create Potent Molecules Aimed at Treating Muscular Dystrophy | Scripps Research
While RNA is an appealing drug target, small molecules that can actually affect its function have rarely been found. ... The first authors of the JACS study, "Design of a Bioactive Small Molecule that Targets the Myotonic Dystrophy Type 1 RNA via ... "There are limitless RNA targets involved in disease; the question is how to find small molecules that bind to them," Disney ... "We've answered that question by rationally designing these compounds that target this RNA. There's no reason that other ...
  https://www.scripps.edu/news-and-events/press-room/2012/20120222disney.html
*  Drug Discovery Turns to Smart Throughput
The challenge, then, is designing an inhibitor that binds tightly to only one target kinase, while retaining favorable drug- ... "Our goal is to direct with small molecules the destruction of the protein that is the target, through the cell's normal ... They are designed to improve on existing kinase inhibitors.. Kinases, which represent a huge, important family of molecules, ... Taking advantage of these ready-made pathways, C4 Therapeutics seeks to fight disease by hacking the cell's protein recycling ...
  https://www.genengnews.com/magazine/november-15-2018-vol-38-no-20/drug-discovery-turns-to-smart-throughput/
*  Kathleen Frey | LIU
... we can retrospectively examine the effects of drug target mutations on the binding of current therapeutics. Our understanding ... We use 3D structures of both protein-based targets and small molecules to design new compounds with improved affinity, efficacy ... In addition to designing antiviral agents, Dr. Frey has worked collaboratively with other scientists in Yale Chemistry and ... Computational Prediction of Drug Resistance: Drug resistance is a major problem for therapeutics used to treat cancer and ...
  http://www.liunet.edu/Pharmacy/Research/Faculty/Kathleen-Frey
*  Regen BioPharma, Inc. Recruits Retinoid Experts Dr. Hinrich Gronemeyer, Dr. William S. Blaner, and Dr. Louise Purton to Serve...
This platform aims to design small molecules that can induce differentiation of cancer stem cells by designing ligands to ... ligands bind to their nuclear receptor target will provide us with invaluable insight during the preclinical stages of drug ... so we can develop small molecule therapeutics that circumvent the pitfalls of retinoic acid. Regen BioPharma is committed to ... in order to provide the Company with the expertise necessary to accelerate Regen's differentiation therapy small molecule drug ...
  http://www.marketwired.com/press-release/regen-biopharma-inc-recruits-retinoid-experts-dr-hinrich-gronemeyer-dr-william-s-blaner-otcbb-rgbp-2026505.htm
*  DNA-directed RNA interference - Wikipedia
Unlike small interfering RNA (siRNA) therapeutics that turn over within a cell and consequently only silence genes transiently ... A particularly useful variant is a multi-cassette (Figure 2b). Designed to express two or more shRNAs, they can target multiple ... The antisense species processed from the shRNA can bind to the target RNA and specify its degradation. shRNA constructs ... Tribetarna is a triple DNA cassette expressing three shRNA molecules that each separately target beta III tubulin and strongly ...
  https://en.wikipedia.org/wiki/DNA-directed_RNA_interference
*  Advances and Progress in Drug Design : Pharmaceuticals : All
Drug design involves the designing of small molecules that are complementary in shape and charge to the biomolecular target ... with which they interact and therefore will bind to it. Drug design, is the inventive process of finding new medications based ... Ben Allen, Computational Research Scientist, e-Therapeutics plc. *Biology and disease are complex systems that can be modelled ... fragment based drug designing, computer based drug designing, pharmacokinetics, polypharmacology and metabolism in drug ...
  http://www.smi-online.co.uk/pharmaceuticals/archive/2-2015/conference/drug-design
*  Molecules | Free Full-Text | Evolution of Complex Target SELEX to Identify Aptamers against Mammalian Cell-Surface Antigens |...
Nucleic acid aptamers (NAAs) represent a class of molecules able to meet this demand. In particular, aptamers, a class of small ... Such molecules should be simple in structure, yet stable enough for clinical applications. ... against almost any molecule. Since its introduction in 1990, in stages, SELEX technology has itself undergone several ... nucleic acid ligands that are composed of single-stranded modified/unmodified RNA/DNA molecules, can be evolved from a complex ...
  http://www.mdpi.com/1420-3049/22/2/215/htm
*  Combination Drug Delivery Approaches in Metastatic Breast Cancer
The journal serves researchers from academia and industry, and will publish articles ranging from basic biology of drug and ... Articles describing drug dosage forms will be considered. ... Journal of Drug Delivery is a peer-reviewed, Open Access ... Combination of Target-Specific Biologic Agent and Small Molecule Chemotherapeutic Agent. Small molecule chemotherapeutic agents ... Due to their nature monoclonal antibodies can be designed to bind to specific substances hence they are widely used for target ...
  https://www.hindawi.com/journals/jdd/2012/915375/
*  Molecules | Free Full-Text | Antimicrobial Peptides for Therapeutic Applications: A Review | HTML
In this review, we focus on small peptides, especially those with less than twelve amino acids, and provide an overview of the ... For instance, unusual amino acids or peptido-mimetics are introduced to avoid the proteolytic degradation and the design of ... modification of the drug-binding site in target proteins, and efflux of the drug from target cells [10]. Microorganisms can ... Fjell, C.D.; Hiss, J.A.; Hancock, R.E.; Schneider, G. Designing antimicrobial peptides: Form follows function. Nat. Rev. Drug ...
  http://www.mdpi.com/1420-3049/17/10/12276/htm
*  An Integrated Computational and Experimental Binding Study Identifies the DNA Binding Domain as the Putative Binding Site of...
... is as a potential drug target for cancer and inflammation. Strategies to block STAT3 dimerization ha.. ... 2015) Small-molecule inhibitors targeting the DNA-binding domain of STAT3 suppresses tumor growth, metastasis and STAT3 target ... This new class of STAT3 inhibitors may serve as important drug leads or probes for the design and studies of STAT3 DNA-binding ... This study was to identify novel STAT3 inhibitors that may be developed into probes or therapeutics, and to investigate their ...
  https://www.omicsonline.org/open-access/an-integrated-computational-and-experimental-binding-study-identifies-the-dna-binding-domain-as-the-putative-binding-site-of-novel-2169-0138-1000142.php?aid=86256
*  Carb Synthesis Sheds Light on Promising Tuberculosis Drug Target
The researchers found that a small fatty component at the starting end binds to the enzyme and helps it track the length of the ... Im Focus: Demonstration of a single molecule piezoelectric effect. Breakthrough provides a new concept of the design of ... In addition to providing insight into what may be a general mechanism for designing and building carbohydrates, the work gives ... insight into developing new therapeutics against TB. The GlfT2 enzyme is essential for bacterial survival and growth but has ...
  http://www.innovations-report.com/html/reports/medicine-health/carb-synthesis-sheds-light-promising-tuberculosis-134695.html
*  Chemogenomics - Wikipedia
... is the systematic screening of targeted chemical libraries of small molecules against individual drug target families (e.g., ... Since a portion of ligands that were designed and synthesized to bind to one family member will also bind to additional family ... challenge of forward chemogenomics strategy lies in designing phenotypic assays that lead immediately from screening to target ... targeted therapeutics'. In forward chemogenomics, which is also known as classical chemogenomics, a particular phenotype is ...
  https://en.wikipedia.org/wiki/Chemogenomics
*  In vitro evaluation of functional interaction of integrin αvβ3 and matrix metalloprotease-2
Therapeutic strategies can be small molecule drugs, macromolecular drugs, prodrugs, or drug delivery systems, and the knowledge ... peptides binding integrin αvβ3 have also been successfully incorporated into drug delivery systems for targeting therapeutics ... Matrix Metalloproteases: Underutilized Targets for Drug Delivery. J. Drug Target. 2007;15(1):1-20. [PubMed] ... for designing prodrugs and delivery systems that require cleavage of MMP-2 substrate peptides for activating drug molecules ...
  http://pubmedcentralcanada.ca/pmcc/articles/PMC2790922/
*  About | DeGrado Lab | UCSF
We also interact closely with the Small Molecule Discovery Center (SMDC) to design and develop novel small molecules with ... We are studying several transmembrane proteins and designing new ones in hopes of adding to this small but growing body of ... Molecules that target protein structures critical to the pathogenesis of HIV and Alzheimer's disease ... It has been possible to design functionally interesting proteins that bind redox-active cofactors, DNA, and transition metals. ...
  https://pharm.ucsf.edu/degrado/about
*  Antibodies | Free Full-Text | Diving through Membranes: Molecular Cunning to Enforce the Endosomal Escape of Antibody-Targeted...
While numerous transport systems exist for ions and small molecules, the cytosolic uptake of larger biological molecules and in ... After binding and internalization, the antibody drug conjugates reach the endosomes. Thus, enforcing the endosomal escape of ... Inducing leakage of the plasma membrane is unfavorable since the target cell specificity mediated by the antibody would likely ... endosomal leakage inducing molecules such as saponins or monensin and physicochemical methods as represented by photochemical ...
  http://mdpi.com/2073-4468/2/2/209/htm
*  Computational Resource for Drug Discovery - Wikipedia
... and siRNA/miRNA Drug design provides the resources important for designing drug inhibitors/molecules as lead optimization, ... It is a user friendly web server for the prediction of binding affinity of small chemical molecules against FAAH. KiDoQ: KiDoQ ... drug target N-acetylglucosamine-1-phosphate uridyltransferase (GLMU) protein. This is a potential drug target involved in ... developed for researchers working in the field of protein/peptide therapeutics. At present there is no single platform that ...
  https://en.wikipedia.org/wiki/Computational_Resource_for_Drug_Discovery
*  Drug Discovery : Pharmaceuticals : UK
Exscientia's automated design process mimics human creativity by designing molecules which integrate the wealth of available ... is particularly well suited to the discovery of small molecules which modulate protein-protein interactions through binding at ... De novo compound design in silico. • Target prediction and off-target profiling. • Automating drug discovery by machine ... Heptares Therapeutics; Janssen Pharmaceutica NV; leadXpro AG; Merck KGaA; MRC Technology; National Institute Of Advanced ...
  https://www.smi-online.co.uk/pharmaceuticals/uk/conference/drug-discovery?o=login&dl=cc&p1=5288&p2=969
*  JoVE | Peer Reviewed Scientific Video Journal - Methods and Protocols
While therapies that inhibit toxin binding/internalization have a small time window of administration, compounds that target ... and drug delivery. Designing materials based on the molecular-scale interactions between these proteins will help generate new ... where large libraries of small molecules are screened based on their ability to modulate therapeutic target function. Here we ... The reporter protein is designed so that its synthesis rate is constant whilst its degradation rate is determined by the degron ...
  https://www.jove.com/visualize/abstract/19898607/usa1-protein-facilitates-substrate-ubiquitylation-through-two
*  Frontiers | Targeting protein-protein interactions in complexes organized by A kinase anchoring proteins | Pharmacology
Furthermore, development of novel classes of small molecules involved in displacement of AKAP-bound signal molecules is now ... Furthermore, development of novel classes of small molecules involved in displacement of AKAP-bound signal molecules is now ... Targeting AKAP coordinated protein complexes with high-affinity peptidomimetics or small molecules to tease apart distinct ... Targeting AKAP coordinated protein complexes with high-affinity peptidomimetics or small molecules to tease apart distinct ...
  https://www.frontiersin.org/articles/10.3389/fphar.2015.00192/full
*  Careers - Repare Therapeutics
... enabled drug target discovery platform with an experienced team of small molecule drug discovery scientists, structural and ... Design and develop medium-to-high throughput biochemical (ie. enzymatic, binding) microplate assays to identify and ... The scientist should provide expertise in designing biochemical assays and be able to conduct experiments aimed at biophysical ... small-molecule therapeutics. Repare is backed by tier-one strategic and institutional biotechnology investors with track ...
  http://www.reparerx.com/careers/
*  Home Page ::: Current Topics in Medicinal Chemistry
Computer aided Drug Designing for the identification of high affinity small molecule targeting CD20 for the clinical treatment ... 3D-QSAR in Drug Design - A Review. , 2010; 10(1): 95-115.. Jitender Verma, Vijay M. Khedkar and Evans C. Coutinho. DOI: 10.2174 ... Recent Advances in the System Biology-based Target Identification and Drug Discovery. , 2018; 18: 1 - 8 (E-Pub Ahead of Print) ... Identification of Drug Binding Sites and Action Mechanisms with Molecular Dynamics Simulations. Yang Wang, Cecylia Severin ...
  https://www.benthamscience.com/journals/current-topics-in-medicinal-chemistry/
*  Campbell McInnes Ph.D. - College of Pharmacy | University of South Carolina
COBRE Center for Targeted Therapeutics. *Drug Design and Synthesis Core (DDSC). *Functional Genomics Core Facility ... Current research is directed towards the discovery of small molecule protein kinase inhibitors targeting signaling and cell ... Rather than blocking ATP binding, we are focused on the development of very selective inhibitors by targeting protein-protein ... The McInnes laboratory has developed the REPLACE strategy in order to more effectively target PPI's in general and have ...
  http://sc.edu/study/colleges_schools/pharmacy/faculty-staff/mcinnes_campbell.php