AIMC Topic: Structure-Activity Relationship

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Boosted neural networks scoring functions for accurate ligand docking and ranking.

Journal of bioinformatics and computational biology Feb 4, 2018
Predicting the native poses of ligands correctly is one of the most important steps towards successful structure-based drug design. Binding affinities (BAs) estimated by traditional scoring functions (SFs) are typically used to score and rank-order p...
Drug Design Protein Binding Proteins Databases, Protein Structure-Activity Relationship Neural Networks, Computer Machine Learning Algorithms Molecular Docking Simulation Ligands Escherichia coli Proteins tRNA Methyltransferases
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Gene-Specific Variant Classifier (DPYD-Varifier) to Identify Deleterious Alleles of Dihydropyrimidine Dehydrogenase.

Clinical pharmacology and therapeutics Feb 2, 2018
Deleterious variants in dihydropyrimidine dehydrogenase (DPD, DPYD gene) can be highly predictive of clinical toxicity to the widely prescribed chemotherapeutic 5-fluorouracil (5-FU). However, there are very limited data pertaining to the functional ...
Cell Survival Predictive Value of Tests Structure-Activity Relationship Models, Molecular Fluorouracil Computer Simulation Risk Assessment Pharmacogenetics Genotype Dose-Response Relationship, Drug Antimetabolites, Antineoplastic Mutation, Missense Humans Dihydrouracil Dehydrogenase (NADP) Machine Learning Pharmacogenomic Testing Inhibitory Concentration 50 Pharmacogenomic Variants HCT116 Cells HEK293 Cells Gene Frequency Protein Conformation
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Machine learning prioritizes synthesis of primaquine ureidoamides with high antimalarial activity and attenuated cytotoxicity.

European journal of medicinal chemistry Jan 31, 2018
Primaquine (PQ) is a commonly used drug that can prevent the transmission of Plasmodium falciparum malaria, however toxicity limits its use. We prepared five groups of PQ derivatives: amides 1a-k, ureas 2a-k, semicarbazides 3a,b, acylsemicarbazides 4...
Dose-Response Relationship, Drug Cell Line Amides Drug Screening Assays, Antitumor Structure-Activity Relationship Machine Learning Animals Antineoplastic Agents Rats Cell Proliferation Primaquine Plasmodium falciparum Molecular Structure Antimalarials Malaria, Falciparum Erythrocytes Humans
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K: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks.

Journal of chemical information and modeling Jan 29, 2018
Accurately predicting protein-ligand binding affinities is an important problem in computational chemistry since it can substantially accelerate drug discovery for virtual screening and lead optimization. We propose here a fast machine-learning appro...
Drug Discovery Deep Learning Protein Binding Computational Biology Ligands Proteins Databases, Protein Structure-Activity Relationship Models, Chemical
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New 1,5 and 2,5-disubstituted tetrazoles-dependent activity towards surface barrier of Candida albicans.

European journal of medicinal chemistry Dec 30, 2017
A series of novel tetrazole derivatives was synthetized using N-alkylation or Michael-type addition reactions, and screened for their fungistatic potential against Candida albicans (the lack of endpoint = 100%). Among them, the selected compounds 2d,...
Humans Microbial Sensitivity Tests Candida albicans Dose-Response Relationship, Drug Cell Survival Caco-2 Cells Structure-Activity Relationship Antifungal Agents Molecular Structure Tetrazoles
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Amino acid conjugated antimicrobial drugs: Synthesis, lipophilicity- activity relationship, antibacterial and urease inhibition activity.

European journal of medicinal chemistry Dec 29, 2017
Present work describes the in vitro antibacterial evaluation of some new amino acid conjugated antimicrobial drugs. Structural modification was attempted on the three existing antimicrobial pharmaceuticals namely trimethoprim, metronidazole, isoniazi...
Hydrophobic and Hydrophilic Interactions Enzyme Inhibitors Bacillus Isoniazid Trimethoprim Amino Acids Urease Metronidazole Pseudomonas aeruginosa Staphylococcus aureus Salmonella typhi Anti-Bacterial Agents Dose-Response Relationship, Drug Microbial Sensitivity Tests Structure-Activity Relationship Escherichia coli Molecular Structure
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Specialized oxygenated heterocyclics from Villorita cyprinoides with cyclooxygenase-2 and 5-lipoxygenase inhibitory properties.

Food research international (Ottawa, Ont.) Dec 28, 2017
Villorita cyprinoides is traditional seafood in the coastal regions of Arabian Sea. Bioactivity-guided purification of ethyl acetate:methanol extract of V. cyprinoides resulted in the identification of two O-spirocyclic ether derivatives (1-2) along ...
Seafood Biological Products Cyclooxygenase 2 Inhibitors Structure-Activity Relationship Lipoxygenase Inhibitors Humans Molecular Structure Arachidonate 5-Lipoxygenase Oxygen Animals Cyclooxygenase 2 Bivalvia Molecular Docking Simulation Lipoxygenase Antioxidants
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Design, synthesis and biological evaluation of 7H-pyrrolo[2,3-d]pyrimidin-4-amine derivatives as selective Btk inhibitors with improved pharmacokinetic properties for the treatment of rheumatoid arthritis.

European journal of medicinal chemistry Dec 28, 2017
Bruton's tyrosine kinase (Btk) is a Tec family kinase with a well-defined role in the B cell receptor (BCR) and Fcγ receptor (FcR) signaling pathways, which makes it a uniquely attractive target for the treatment of autoimmune diseases, such as rheum...
Cell Line Arthritis, Rheumatoid Protein-Tyrosine Kinases Dogs Humans Haplorhini Rats Structure-Activity Relationship Animals Microsomes, Liver Cell Proliferation Pyrroles Models, Molecular Drug Design Protein Kinase Inhibitors Rats, Sprague-Dawley Molecular Structure Mice Pyrimidines Dose-Response Relationship, Drug Agammaglobulinaemia Tyrosine Kinase
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New insights into the efficiency of thymol synergistic effect with p-cymene in inhibiting advanced glycation end products: A multi-way analysis based on spectroscopic and electrochemical methods in combination with molecular docking study.

Journal of pharmaceutical and biomedical analysis Dec 24, 2017
Protein glycation in the body is one of the main reasons of diabetes complications. The electrochemical studies on the inhibitory mechanism of glycation are rather scarce. Thus, it is important to investigate the role of electrochemistry in the glyca...
Spectrophotometry, Ultraviolet Structure-Activity Relationship Molecular Docking Simulation Cymenes Electrochemical Techniques Protein Binding Kinetics Thymol Arginine Glycosylation Drug Synergism Binding Sites Protein Conformation Hypoglycemic Agents Monoterpenes Lysine Protein Processing, Post-Translational Serum Albumin, Bovine Glycation End Products, Advanced
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Identification and characterization of the structure-activity relationships involved in UGT1A1 inhibition by anthraquinone and dianthrone constituents of Polygonum multiflorum.

Scientific reports Dec 20, 2017
The adverse effects of Polygonum (P.) multiflorum, including abnormal bilirubin metabolism, are a serious public health issue. As uridine diphosphate (UDP)-glucuronosyltransferase 1A1 (UGT1A1) is the only enzyme responsible for bilirubin metabolism, ...
Rats, Sprague-Dawley Structure-Activity Relationship Plant Roots Chromatography, High Pressure Liquid Microsomes, Liver Anthraquinones Glycosides Animals Fallopia multiflora Male Glucuronosyltransferase In Vitro Techniques Plant Extracts Rats
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