AIMC Topic: Structure-Activity Relationship

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Network-based in silico drug efficacy screening.

Nature communications Feb 1, 2016
The increasing cost of drug development together with a significant drop in the number of new drug approvals raises the need for innovative approaches for target identification and efficacy prediction. Here, we take advantage of our increasing unders...
Drug Discovery Structure-Activity Relationship Molecular Structure Models, Biological Neural Networks, Computer Computer Simulation
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Support vector regression to estimate the permeability enhancement of potential transdermal enhancers.

The Journal of pharmacy and pharmacology Jan 11, 2016
OBJECTIVES: Searching for chemicals that will safely enhance transdermal drug delivery is a significant challenge. This study applies support vector regression (SVR) for the first time to estimating the optimal formulation design of transdermal hydro...
Skin Models, Biological Adjuvants, Pharmaceutic Hydrocortisone Regression Analysis Structure-Activity Relationship Principal Component Analysis Administration, Cutaneous Support Vector Machine Skin Absorption
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Antileishmanial activity of novel indolyl-coumarin hybrids: Design, synthesis, biological evaluation, molecular docking study and in silico ADME prediction.

Bioorganic & medicinal chemistry letters Dec 24, 2015
In present work we have designed and synthesized total twelve novel 3-(3-(1H-indol-3-yl)-3-phenylpropanoyl)-4-hydroxy-2H-chromen-2-one derivatives 13(a-l) using Ho(3+) doped CoFe2O4 nanoparticles as catalyst and evaluated for their potential antileis...
Molecular Docking Simulation Drug Design Leishmania Antioxidants Oxidoreductases Cell Survival Protein Structure, Tertiary Antiprotozoal Agents Humans Protozoan Proteins Structure-Activity Relationship Coumarins HeLa Cells Binding Sites Inhibitory Concentration 50 Enzyme Inhibitors
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Inhibition of bacterial surface colonization by immobilized silver nanoparticles depends critically on the planktonic bacterial concentration.

Journal of colloid and interface science Dec 23, 2015
Immobilization of antimicrobial silver nanoparticles (AgNPs) on surfaces has been proposed as a method to inhibit biofouling or as a possible route by which incidental releases of AgNPs may interfere with biofilms in the natural environment or in was...
Metal Nanoparticles Silver Plankton Surface Properties Pseudomonas fluorescens Anti-Bacterial Agents Microbial Sensitivity Tests Dose-Response Relationship, Drug Structure-Activity Relationship
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Predicting target proteins for drug candidate compounds based on drug-induced gene expression data in a chemical structure-independent manner.

BMC medical genomics Dec 18, 2015
BACKGROUND: Phenotype-based high-throughput screening is a useful technique for identifying drug candidate compounds that have a desired phenotype. However, the molecular mechanisms of the hit compounds remain unknown, and substantial effort is requi...
Antineoplastic Agents Transcriptome Gene Expression Regulation, Neoplastic Drug Screening Assays, Antitumor MCF-7 Cells Structure-Activity Relationship HL-60 Cells Humans Machine Learning Neoplasms
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Cenderitide: structural requirements for the creation of a novel dual particulate guanylyl cyclase receptor agonist with renal-enhancing in vivo and ex vivo actions.

European heart journal. Cardiovascular pharmacotherapy Dec 10, 2015
AIMS: Cenderitide is a novel dual natriuretic peptide (NP) receptor chimeric peptide activator, which targets the particulate guanylyl cyclase B (pGC-B) receptor and pGC-A unlike native NPs. Cenderitide was engineered to retain the anti-fibrotic prop...
Renal Agents Snake Venoms Dogs HEK293 Cells Humans Drug Design Natriuretic Agents Cyclic GMP Animals Glomerular Filtration Rate Natriuretic Peptide, C-Type Male Dendroaspis Kidney Function Tests Natriuretic Peptides Structure-Activity Relationship Receptors, Atrial Natriuretic Factor
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Highly predictive support vector machine (SVM) models for anthrax toxin lethal factor (LF) inhibitors.

Journal of molecular graphics & modelling Nov 17, 2015
Anthrax is a highly lethal, acute infectious disease caused by the rod-shaped, Gram-positive bacterium Bacillus anthracis. The anthrax toxin lethal factor (LF), a zinc metalloprotease secreted by the bacilli, plays a key role in anthrax pathogenesis ...
User-Computer Interface Models, Chemical High-Throughput Screening Assays Databases, Chemical Bacterial Toxins Support Vector Machine Models, Statistical Predictive Value of Tests Structure-Activity Relationship Bacillus anthracis Antigens, Bacterial Small Molecule Libraries Antidotes
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Cytotoxicity of chitosan/streptokinase nanoparticles as a function of size: An artificial neural networks study.

Nanomedicine : nanotechnology, biology, and medicine Sep 25, 2015
Predicting the size and toxicity of chitosan/streptokinase nanoparticles at various values of processing parameters was the aim of this study. For the first time, a comprehensive model could be developed to determine the cytotoxicity of the nanoparti...
Pattern Recognition, Automated Toxicity Tests Streptokinase Hydrogen-Ion Concentration Drug Evaluation, Preclinical Nanocomposites Algorithms Reproducibility of Results Sensitivity and Specificity Dose-Response Relationship, Drug Cell Survival Chitosan Particle Size Structure-Activity Relationship Neural Networks, Computer
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Multistage virtual screening and identification of novel HIV-1 protease inhibitors by integrating SVM, shape, pharmacophore and docking methods.

European journal of medicinal chemistry Jul 6, 2015
The HIV-1 protease has proven to be a crucial component of the HIV replication machinery and a reliable target for anti-HIV drug discovery. In this study, we applied an optimized hierarchical multistage virtual screening method targeting HIV-1 protea...
Drug Evaluation, Preclinical HIV Protease HIV Protease Inhibitors Molecular Docking Simulation Dose-Response Relationship, Drug Support Vector Machine Structure-Activity Relationship Molecular Structure
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The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand-receptor interactions.

Journal of molecular graphics & modelling Jun 19, 2015
Structural and electronic factors influencing selective inhibition of cyclooxygenase-2 and 5-lipoxygenase (COX-2/5-LOX) were studied by using Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking, and Density Functio...
Humans Neural Networks, Computer Algorithms Lipoxygenase Inhibitors Molecular Docking Simulation Substrate Specificity Protein Binding Molecular Structure Structure-Activity Relationship Quantum Theory Datasets as Topic Ligands Catalytic Domain Cyclooxygenase 2 Inhibitors Arachidonate 5-Lipoxygenase Cyclooxygenase 2
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