Drug Design

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  Subject Areas on Research

  • "Is there an emerging need for new antifungals?". 
  • A Trimeric HIV-1 Envelope gp120 Immunogen Induces Potent and Broad Anti-V1V2 Loop Antibodies against HIV-1 in Rabbits and Rhesus Macaques. 
  • A family of hierarchically self-assembling linear-dendritic hybrid polymers for highly efficient targeted gene delivery. 
  • A gradient-directed Monte Carlo approach for protein design. 
  • A kernel for the Tropical Disease Initiative. 
  • A loss-of-function RNA interference screen for molecular targets in cancer. 
  • A novel protein geranylgeranyltransferase-I inhibitor with high potency, selectivity, and cellular activity. 
  • Acute graft-vs-host disease: pathobiology and management. 
  • Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning. 
  • Advances in enzymology and related areas of molecular biology. Preface. 
  • Aiming to induce broadly reactive neutralizing antibody responses with HIV-1 vaccine candidates. 
  • Aiming to induce broadly reactive neutralizing antibody responses with HIV-1 vaccine candidates. 
  • Amphipathic small molecules mimic the binding mode and function of endogenous transcription factors. 
  • Amphiphilic four-helix bundle peptides designed for light-induced electron transfer across a soft interface. 
  • An enthalpic basis of additivity in biphenyl hydroxamic acid ligands for stromelysin-1. 
  • An unbiased evaluation of CK2 inhibitors by chemoproteomics: characterization of inhibitor effects on CK2 and identification of novel inhibitor targets. 
  • Androgen receptor-cofactor interactions as targets for new drug discovery. 
  • Anesthesia: a discipline that incorporates clinical pharmacology across the DDRU continuum. 
  • Anti-AIDS agents 81. Design, synthesis, and structure-activity relationship study of betulinic acid and moronic acid derivatives as potent HIV maturation inhibitors. 
  • Anti-AIDS agents 82: synthesis of seco-(3'R,4'R)-3',4'-di-O-(S)-camphanoyl-(+)-cis-khellactone (DCK) derivatives as novel anti-HIV agents. 
  • Anti-AIDS agents 85. Design, synthesis, and evaluation of 1R,2R-dicamphanoyl-3,3-dimethyldihydropyrano-[2,3-c]xanthen-7(1H)-one (DCX) derivatives as novel anti-HIV agents. 
  • Anti-AIDS agents 87. New bio-isosteric dicamphanoyl-dihydropyranochromone (DCP) and dicamphanoyl-khellactone (DCK) analogues with potent anti-HIV activity. 
  • Anti-AIDS agents 90. novel C-28 modified bevirimat analogues as potent HIV maturation inhibitors. 
  • Anti-AIDS agents. 78. Design, synthesis, metabolic stability assessment, and antiviral evaluation of novel betulinic acid derivatives as potent anti-human immunodeficiency virus (HIV) agents. 
  • Antidote control of aptamer therapeutics: the road to a safer class of drug agents. 
  • Antithrombotic drug development for atrial fibrillation: proceedings, Washington, DC, July 25-27, 2005. 
  • Approaches to HIV vaccine design. 
  • Aptamers: an emerging class of therapeutics. 
  • Arrestin interaction with E3 ubiquitin ligases and deubiquitinases: functional and therapeutic implications. 
  • Assembling OX40 aptamers on a molecular scaffold to create a receptor-activating aptamer. 
  • Atomic Resolution Cryo-EM Structure of β-Galactosidase. 
  • Automated design of ligands to polypharmacological profiles. 
  • B-cell-lineage immunogen design in vaccine development with HIV-1 as a case study. 
  • Basic concepts in cellular cardiac electrophysiology: Part II: Block of ion channels by antiarrhythmic drugs. 
  • Beta-arrestin-biased ligands at seven-transmembrane receptors. 
  • Beyond hydroxyurea: new and old drugs in the pipeline for sickle cell disease. 
  • Bioinformatic design of A-kinase anchoring protein-in silico: a potent and selective peptide antagonist of type II protein kinase A anchoring. 
  • Biomarker science: on a theme of personalized medicine. 
  • Building a new conceptual framework for receptor heteromers. 
  • CD19: a promising B cell target for rheumatoid arthritis. 
  • Cancer pharmacogenomics and pharmacoepidemiology: setting a research agenda to accelerate translation. 
  • Chondroitin sulfate glycosaminoglycans for CNS homeostasis-implications for material design. 
  • Commentary: tackling the challenges of developing targeted therapies for cancer. 
  • Commentary: targeting myelodysplastic syndromes. 
  • Computational de novo design and characterization of a protein that selectively binds a highly hyperpolarizable abiological chromophore. 
  • Computational design and elaboration of a de novo heterotetrameric alpha-helical protein that selectively binds an emissive abiological (porphinato)zinc chromophore. 
  • Computational design of receptor and sensor proteins with novel functions. 
  • Computational design of receptors for an organophosphate surrogate of the nerve agent soman. 
  • Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B. 
  • Computer-aided Discovery of a New Nav1.7 Inhibitor for Treatment of Pain and Itch. 
  • Conformational considerations in the design of dual antagonists of platelet-activating factor (PAF) and histamine. 
  • Conformational kinetics reveals affinities of protein conformational states. 
  • Congress, the FDA, and the fair development of new medications for children. 
  • Coping with polypharmacology by computational medicinal chemistry. 
  • Coping with viral diversity in HIV vaccine design: a response to Nickle et al. 
  • Copper Influences the Antibacterial Outcomes of a β-Lactamase-Activated Prochelator against Drug-Resistant Bacteria. 
  • Counting on natural products for drug design. 
  • Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding. 
  • Crystal structures of the fungal pathogen Aspergillus fumigatus protein farnesyltransferase complexed with substrates and inhibitors reveal features for antifungal drug design. 
  • Crystallographic analysis of CaaX prenyltransferases complexed with substrates defines rules of protein substrate selectivity. 
  • Current therapies and future possibilities for drug development against liver-stage malaria. 
  • Cyclization/hydrosilylation of functionalized 1,6-diynes catalyzed by cationic platinum complexes containing bidentate nitrogen ligands. 
  • D2 Dopamine Receptor G Protein-Biased Partial Agonists Based on Cariprazine. 
  • DNA-binding agents. 
  • DREADDing proglucagon neurons: a fresh look at metabolic regulation by the brain. 
  • Deconstructing behavioral neuropharmacology with cellular specificity. 
  • Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents. 
  • Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide. 
  • Design and synthesis of human immunodeficiency virus entry inhibitors: sulfonamide as an isostere for the alpha-ketoamide group. 
  • Design and synthesis of manganese porphyrins with tailored lipophilicity: investigation of redox properties and superoxide dismutase activity. 
  • Design and synthesis of naphthoquinone derivatives as antiproliferative agents and 20S proteasome inhibitors. 
  • Design of experimental synthetic peptide immunogens for prevention of HIV-1 and HTLV-I retroviral infections. 
  • Design of potent thiophene inhibitors of polo-like kinase 1 with improved solubility and reduced protein binding. 
  • Design of thermally responsive, recombinant polypeptide carriers for targeted drug delivery. 
  • Design, synthesis and biological evaluation of GPR55 agonists. 
  • Design, synthesis and evaluation of a potent substrate analog inhibitor identified by scanning Ala/Phe mutagenesis, mimicking substrate co-evolution, against multidrug-resistant HIV-1 protease. 
  • Design, synthesis and structure relationships of new N,N',N",N"'-tetrakis (omega-amino alkyl) tetraazamacrocycles. 
  • Design, synthesis and structure-activity relationships of 4-phenyl-1H-1,2,3-triazole phenylalanine derivatives as novel HIV-1 capsid inhibitors with promising antiviral activities. 
  • Design, synthesis, and analysis of antagonists of GPR55: Piperidine-substituted 1,3,4-oxadiazol-2-ones. 
  • Design, synthesis, and biologic evaluation of novel galloyl derivatives as HIV-1 RNase H inhibitors. 
  • Design, synthesis, and evaluation of "dual-site"-binding diarylpyrimidines targeting both NNIBP and the NNRTI adjacent site of the HIV-1 reverse transcriptase. 
  • Design, synthesis, and evaluation of diarylpyridines and diarylanilines as potent non-nucleoside HIV-1 reverse transcriptase inhibitors. 
  • Design, synthesis, and evaluation of linear and cyclic peptide ligands for PDZ10 of the multi-PDZ domain protein MUPP1. 
  • Design, synthesis, and functional assessment of Cmpd-15 derivatives as negative allosteric modulators for the β2-adrenergic receptor. 
  • Design, synthesis, and preclinical evaluations of novel 4-substituted 1,5-diarylanilines as potent HIV-1 non-nucleoside reverse transcriptase inhibitor (NNRTI) drug candidates. 
  • Design, synthesis, and structure activity relationship analysis of new betulinic acid derivatives as potent HIV inhibitors. 
  • Design, synthesis, and study of a mycobactin-artemisinin conjugate that has selective and potent activity against tuberculosis and malaria. 
  • Designing effective vaccines for colorectal cancer. 
  • Developing aptamers into therapeutics. 
  • Development and characterization of a fusion protein between thermally responsive elastin-like polypeptide and interleukin-1 receptor antagonist: sustained release of a local antiinflammatory therapeutic. 
  • Development of a Grp94 inhibitor. 
  • Development of nicotinic drug therapy for cognitive disorders. 
  • Development of peptide antagonists for the androgen receptor using combinatorial peptide phage display. 
  • Development of universal antidotes to control aptamer activity. 
  • Discovery and optimization of imidazo[1,2-a]pyridine inhibitors of insulin-like growth factor-1 receptor (IGF-1R). 
  • Discovery and synthesis of novel beesioside I derivatives with potent anti-HIV activity. 
  • Discovery of LSZ102, a Potent, Orally Bioavailable Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen Receptor Positive Breast Cancer. 
  • Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor. 
  • Discovery of thiophene inhibitors of polo-like kinase. 
  • Dosing in neonates: special considerations in physiology and trial design. 
  • Doxorubicin-conjugated chimeric polypeptide nanoparticles that respond to mild hyperthermia. 
  • Drug design from the cryptic inhibitor envelope. 
  • Drug-target identification in Drosophila cells: combining high-throughout RNAi and small-molecule screens. 
  • Durhamycin A, a potent inhibitor of HIV Tat transactivation. 
  • Economics of new oncology drug development. 
  • Emerging drugs for attention-deficit/hyperactivity disorder. 
  • Estrogen receptor-cofactor interactions as targets for novel drug discovery. 
  • Evidence that electrostatic interactions dictate the ligand-induced arrest of RNA global flexibility. 
  • Extended release, 6-month formulations of leuprolide acetate for the treatment of advanced prostate cancer: achieving testosterone levels below 20 ng/dl. 
  • First-Principles Molecular Structure Search with a Genetic Algorithm. 
  • Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA. 
  • Functional analysis of the lipoglycodepsipeptide antibiotic ramoplanin. 
  • Functional co-primary measures for clinical trials in schizophrenia: results from the MATRICS Psychometric and Standardization Study. 
  • Further Advances in Optimizing (2-Phenylcyclopropyl)methylamines as Novel Serotonin 2C Agonists: Effects on Hyperlocomotion, Prepulse Inhibition, and Cognition Models. 
  • Fusions of elastin-like polypeptides to pharmaceutical proteins. 
  • G-protein-coupled receptors as signaling targets for antiplatelet therapy. 
  • G-protein-coupled receptors signaling pathways in new antiplatelet drug development. 
  • Genetic polymorphism and function of glutathione S-transferases in tumor drug resistance. 
  • Genetic regulation of platelet receptor expression and function: application in clinical practice and drug development. 
  • Genetically stable picornavirus expression vectors with recombinant internal ribosomal entry sites. 
  • HIV vaccines: where we are and where we are going. 
  • HIV-1 gp120 as a therapeutic target: navigating a moving labyrinth. 
  • High-affinity inhibitors of dihydrofolate reductase: antimicrobial and anticancer activities of 7,8-dialkyl-1,3-diaminopyrrolo[3,2-f]quinazolines with small molecular size. 
  • High-throughput screen for inhibitors of 1-deoxy-d-xylulose 5-phosphate reductoisomerase by surrogate ligand competition. 
  • Identification of DK419, a potent inhibitor of Wnt/β-catenin signaling and colorectal cancer growth. 
  • Identification of genetic defect of an epilepsy: strategies for therapeutic advances. 
  • Immunotoxins that target an oncogenic mutant epidermal growth factor receptor expressed in human tumors. 
  • Improving the tools of clinical pharmacology: Goals for 2017 and beyond. 
  • Inhibition of Factor Xa : a potential target for the development of new anticoagulants. 
  • Integration of molecular diagnostics with therapeutics: implications for drug discovery and patient care. 
  • Introduction of European priority review vouchers to encourage development of new medicines for neglected diseases. 
  • Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives. 
  • Inverse molecular design in a tight-binding framework. 
  • Islets for all? 
  • Learning from product labels and label changes: how to build pharmacogenomics into drug-development programs. 
  • Looking at proteins: representations, folding, packing, and design. Biophysical Society National Lecture, 1992. 
  • Manipulation of small-molecule inhibitory kinetics modulates MCH-R1 function. 
  • Market watch: Forecasting market share in the US pharmaceutical market. 
  • Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening. 
  • Mechanical stiffness grades metastatic potential in patient tumor cells and in cancer cell lines. 
  • Medicine. The need for a global HIV vaccine enterprise. 
  • Mitogen-activated protein kinases as potential targets for pain killers. 
  • Model synthesis of nucleoside boranophosphoramidate with amino acid for prodrug purpose. 
  • Models of retinal diseases and their applicability in drug discovery. 
  • Molecular determinants of sensitivity to antitumor agents. 
  • Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. 
  • Multifactorial Design of a Supramolecular Peptide Anti-IL-17 Vaccine Toward the Treatment of Psoriasis. 
  • Mutations in a molecule: the virtues of antagonism. 
  • Natural product glycosyltransferases: properties and applications. 
  • Navigating the Future of Cardiovascular Drug Development-Leveraging Novel Approaches to Drive Innovation and Drug Discovery: Summary of Findings from the Novel Cardiovascular Therapeutics Conference. 
  • Neural control of the urethra and development of pharmacotherapy for stress urinary incontinence. 
  • Neutralization-guided design of HIV-1 envelope trimers with high affinity for the unmutated common ancestor of CH235 lineage CD4bs broadly neutralizing antibodies. 
  • New antifungal agents under development in children and neonates. 
  • New applications of disease genetics and pharmacogenetics to drug development. 
  • New betulinic acid derivatives as potent proteasome inhibitors. 
  • New drug development in metastatic prostate cancer. 
  • New pharmacological treatments for urinary incontinence and overactive bladder. 
  • Novel chemotherapies in development for management of castration-resistant prostate cancer. 
  • Novel constructs for thrombin inhibition. 
  • Nuclear hormone receptors as targets for new drug discovery. 
  • Nuclear receptors as potential therapeutic targets for age-related macular degeneration. 
  • Nucleic acid aptamers in therapeutic anticoagulation. Technology, development and clinical application. 
  • Oncogenic pathway signatures in human cancers as a guide to targeted therapies. 
  • Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents. 
  • Optimization of the antiviral potency and lipophilicity of halogenated 2,6-diarylpyridinamines as a novel class of HIV-1 NNRTIS. 
  • Optimizing heparin compounds: a working construct for future antithrombotic drug development. 
  • Palladium-catalyzed asymmetric diene cyclization/hydrosilylation employing functionalized silanes and disiloxanes. 
  • Pathways Across the Valley of Death: Novel Intellectual Property Strategies for Accelerated Drug Discovery 
  • Pediatric cardiovascular safety: challenges in drug and device development and clinical application. 
  • Personalized medicine: revolutionizing drug discovery and patient care. 
  • Pharmacological advances in the treatment of insomnia. 
  • Pipeline pharmacogenetics: a novel approach to integrating pharmaco-genetics into drug development. 
  • Platelets: developmental biology, physiology, and translatable platforms for preclinical investigation and drug development. 
  • Potent anticoagulant aptamer directed against factor IXa blocks macromolecular substrate interaction. 
  • Practical Considerations in the Design and Use of Immunologically Active Fibrillar Peptide Assemblies. 
  • Priming, boosting, measuring. 
  • Profiling heparin-chemokine interactions using synthetic tools. 
  • Protein engineering approaches to biomaterials design. 
  • RNA aptamers as reversible antagonists of coagulation factor IXa. 
  • Rational Design of Selective Allosteric Inhibitors of PHGDH and Serine Synthesis with Anti-tumor Activity. 
  • Rational design of a calcium-binding protein. 
  • Rational design of membrane proximal external region lipopeptides containing chemical modifications for HIV-1 vaccination. 
  • Renal Pre-Competitive Consortium (RPC2): discovering therapeutic targets together. 
  • Revealing the macromolecular targets of complex natural products. 
  • Role and significance of coagulation markers in understanding and treating acute coronary syndromes. Introduction. 
  • SOD therapeutics: latest insights into their structure-activity relationships and impact on the cellular redox-based signaling pathways. 
  • Seamless Phase IIa/IIb and enhanced dose-finding adaptive design. 
  • Semi-solid gels function as physical barriers to human immunodeficiency virus transport in vitro. 
  • Species-specific and inhibitor-dependent conformations of LpxC: implications for antibiotic design. 
  • Sphingoid bases and de novo ceramide synthesis: enzymes involved, pharmacology and mechanisms of action. 
  • Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. 
  • Strategic use of statistical thinking in drug development. 
  • Structural and In Vivo Studies on Trehalose-6-Phosphate Synthase from Pathogenic Fungi Provide Insights into Its Catalytic Mechanism, Biological Necessity, and Potential for Novel Antifungal Drug Design. 
  • Structural insights into inhibition of lipid I production in bacterial cell wall synthesis. 
  • Structure based design of a series of potent and selective non peptidic PTP-1B inhibitors. 
  • Structure of the LpxC deacetylase with a bound substrate-analog inhibitor. 
  • Structure- and Ligand-Dynamics-Based Design of Novel Antibiotics Targeting Lipid A Enzymes LpxC and LpxH in Gram-Negative Bacteria. 
  • Structure-based Design of Cyclically Permuted HIV-1 gp120 Trimers That Elicit Neutralizing Antibodies. 
  • Structure-based design and synthesis of potent, ethylenediamine-based, mammalian farnesyltransferase inhibitors as anticancer agents. 
  • Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma. 
  • Structures of Bacterial MraY and Human GPT Provide Insights into Rational Antibiotic Design. 
  • Structures of Cryptococcus neoformans protein farnesyltransferase reveal strategies for developing inhibitors that target fungal pathogens. 
  • Synthesis and evaluation of a phosphonate analogue of the soluble guanylate cyclase activator YC-1. 
  • Synthesis of 5-ethynyl-2'-deoxyuridine-5'-boranomono phosphate as a potential thymidylate synthase inhibitor. 
  • Synthesis of nucleoside 3',5'-cyclic boranophosphorothioate, a new type of cyclic nucleotide. 
  • Synthesis of nucleoside boranophosphoramidate prodrugs conjugated with amino acids. 
  • Targeting Wnts at the source--new mechanisms, new biomarkers, new drugs. 
  • Targeting protein neddylation: a novel therapeutic strategy for the treatment of cancer. 
  • Targeting the B-cell receptor pathway: a review of current and future therapies for non-Hodgkin's lymphoma. 
  • Targeting the entrance channel of NNIBP: Discovery of diarylnicotinamide 1,4-disubstituted 1,2,3-triazoles as novel HIV-1 NNRTIs with high potency against wild-type and E138K mutant virus. 
  • Targeting wide-range oncogenic transformation via PU24FCl, a specific inhibitor of tumor Hsp90. 
  • Teaching old receptors new tricks: biasing seven-transmembrane receptors. 
  • The Biomarkers Consortium: practice and pitfalls of open-source precompetitive collaboration. 
  • The MATRICS Consensus Cognitive Battery, part 1: test selection, reliability, and validity. 
  • The alpha7 nicotinic acetylcholine receptor as a pharmacological target for inflammation. 
  • The cGMP signaling pathway as a therapeutic target in heart failure with preserved ejection fraction. 
  • The calm after the cytokine storm: lessons from the TGN1412 trial. 
  • The clinical application of monoclonal antibody therapies in renal transplantation. 
  • The convergence of cancer prevention and therapy in early-phase clinical drug development. 
  • The cytoplasmic prolyl-tRNA synthetase of the malaria parasite is a dual-stage target of febrifugine and its analogs. 
  • The de novo design of protein structures. 
  • The design and evaluation of HIV-1 vaccines. 
  • The integration of molecular diagnostics with therapeutics. Implications for drug development and pathology practice. 
  • The interplay between structure-based design and combinatorial chemistry. 
  • The path to personalized medicine. 
  • The potential of aptamers as anticoagulants. 
  • The progress and promise of molecular imaging probes in oncologic drug development. 
  • The purinome, a complex mix of drug and toxicity targets. 
  • The rational design and construction of a cuboidal iron-sulfur protein. 
  • The role of antibodies in HIV vaccines. 
  • Therapeutic aptamers and antidotes: a novel approach to safer drug design. 
  • Tissue-engineered blood vessels as promising tools for testing drug toxicity. 
  • Traversing the valley of death: a guide to assessing prospects for translational success. 
  • Treatments for schizophrenia: a critical review of pharmacology and mechanisms of action of antipsychotic drugs. 
  • Tristetraprolin as a Therapeutic Target in Inflammatory Disease. 
  • Understanding orthopoxvirus interference with host immune responses to inform novel vaccine design. 
  • Use of pentamethyldisiloxane in the palladium-catalyzed cyclization/hydrosilylation of functionalized dienes. 
  • Utilizing the GLP-1 signaling system to treat diabetes: sorting through the pharmacologic approaches. 
  • Vaccine development for HIV infection. 
  • What's next in the pipeline. 
  • Whole-organism screening for gluconeogenesis identifies activators of fasting metabolism. 
  • Zebrafish assessment of cognitive improvement and anxiolysis: filling the gap between in vitro and rodent models for drug development. 
  • α7-Nicotinic receptors and cognition. 
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  Keywords of People

  • Alexander, John Hunter Peel, Professor of Medicine, Medicine, Cardiology
  • Beratan, David N., R.J. Reynolds Distinguished Professor of Chemistry, Nicholas Institute-Energy Initiative
  • Berchuck, Andrew, James M. Ingram Distinguished Professor of Gynecologic Oncology, Obstetrics and Gynecology, Gynecologic Oncology
  • Canelas, Dorian, Associate Professor of the Practice of Chemistry, Chemistry
  • Gottlin, Elizabeth B., Assistant Professor of Radiology, Radiology
  • Halabi, Susan, Professor of Biostatistics & Bioinformatics, Biostatistics & Bioinformatics
  • Katz, David F., Nello L. Teer, Jr. Distinguished Professor of Biomedical Engineering, in the Edmund T. Pratt, Jr. School of Engineering, Biomedical Engineering
  • McDonnell, Donald Patrick, Glaxo-Wellcome Distinguished Professor of Molecular Cancer Biology, in the School of Medicine, Pharmacology & Cancer Biology
  • Sullivan, Daniel Carl, Professor Emeritus of Radiology, Radiology