AIMC Topic: Molecular Structure

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In silico toxicity profiling of natural product compound libraries from African flora with anti-malarial and anti-HIV properties.

Computational biology and chemistry Dec 6, 2017
This paper describes an analysis of the diversity and chemical toxicity assessment of three chemical libraries of compounds from African flora (the p-ANAPL, AfroMalariaDb, and Afro-HIV), respectively containing compounds exhibiting activities against...
Small Molecule Libraries Datasets as Topic Mutagens Maximum Tolerated Dose Computer Simulation Africa Anti-HIV Agents Principal Component Analysis Models, Molecular Molecular Structure Antimalarials Humans Machine Learning
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Design, synthesis, antibacterial evaluation and molecular docking studies of some new quinoxaline derivatives targeting dihyropteroate synthase enzyme.

Bioorganic chemistry Dec 5, 2017
Development of new antimicrobial agents is a good solution to overcome drug-resistance problems. From this perspective, new quinoxaline derivatives bearing various bioactive heterocyclic moieties (thiadiazoles, oxadiazoles, pyrazoles and thiazoles) w...
Molecular Structure Hydrophobic and Hydrophilic Interactions Catalytic Domain Gram-Negative Bacteria Quinoxalines Microbial Sensitivity Tests Anti-Bacterial Agents Levofloxacin Protein Binding Molecular Docking Simulation Yersinia pestis Structure-Activity Relationship Gram-Positive Bacteria Drug Design Hydrogen Bonding Dihydropteroate Synthase
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Development and validation of an LC-MS/MS method for quantification of NC-8 in rat plasma and its application to pharmacokinetic studies.

Journal of food and drug analysis Nov 11, 2017
ent-16-Oxobeyeran-19-N-methylureido (NC-8) is a recently synthesized derivative of isosteviol that showed anti-hepatitis B virus (HBV) activity by disturbing replication and gene expression of the HBV and by inhibiting the host toll-like receptor 2/n...
Molecular Structure Hepatitis B virus Reproducibility of Results Tandem Mass Spectrometry Animals Rats Diterpenes, Kaurane Drug Stability Antiviral Agents Rats, Sprague-Dawley Chromatography, Liquid
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Obituary: Toshio Fujita, QSAR pioneer.

Journal of computer-aided molecular design Nov 8, 2017
This is the obituary for Toshio Fujita, pioneer of the quantitative structure activity relationship (QSAR) paradigm.
Molecular Structure History, 21st Century Quantitative Structure-Activity Relationship History, 20th Century Humans Machine Learning Computer-Aided Design Drug Design
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Novel cationic chitosan derivative bearing 1,2,3-triazolium and pyridinium: Synthesis, characterization, and antifungal property.

Carbohydrate polymers Nov 7, 2017
In this paper, novel cationic chitosan derivative possessing 1,2,3-triazolium and pyridinium groups was synthesized conveniently via cuprous-catalyzed azide-alkyne cycloaddition (CuAAC) and methylation. FTIR, H NMR, and elemental analysis examined th...
Microbial Sensitivity Tests Dose-Response Relationship, Drug Chitosan Structure-Activity Relationship Antifungal Agents Pyridinium Compounds Cations Molecular Structure Fusarium Triazoles
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Structural characterization and osteogenic bioactivity of a sulfated polysaccharide from pacific abalone (Haliotis discus hannai Ino).

Carbohydrate polymers Nov 6, 2017
Bone morphogenic protein-2 (BMP-2) is known to promote osteogenesis. To find novel adjuvants to enhance the activity of BMP-2, the present study investigated the structure BMP-2-induced osteogenic activity of a water-soluble polysaccharide from the g...
Gastropoda Bone Morphogenetic Protein 2 Molecular Structure Polysaccharides Osteogenesis Cells, Cultured Sulfates Animals Mice Dose-Response Relationship, Drug
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The Liver Toxicity Knowledge Base (LKTB) and drug-induced liver injury (DILI) classification for assessment of human liver injury.

Expert review of gastroenterology & hepatology Oct 9, 2017
Drug-induced liver injury (DILI) is challenging for drug development, clinical practice and regulation. The Liver Toxicity Knowledge Base (LTKB) provides essential data for DILI study. Areas covered: The LTKB provided various types of data that can b...
Knowledge Bases Toxicology Chemical and Drug Induced Liver Injury Toxicogenetics Structure-Activity Relationship Molecular Structure Pharmaceutical Preparations Animals Risk Assessment Humans Drug Discovery Databases, Factual Severity of Illness Index Incidence Hep G2 Cells Liver
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Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.

Journal of computer-aided molecular design Sep 18, 2017
We present a novel optimization approach to train a free-shape distance-dependent protein-ligand scoring function called Convex-PL. We do not impose any functional form of the scoring function. Instead, we decompose it into a polynomial basis and ded...
Structure-Activity Relationship Molecular Structure Knowledge Bases Ligands Protein Binding Proteins Databases, Protein Protein Conformation Binding Sites Humans Machine Learning Algorithms Molecular Docking Simulation Drug Design
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Deep learning methods for protein torsion angle prediction.

BMC bioinformatics Sep 18, 2017
BACKGROUND: Deep learning is one of the most powerful machine learning methods that has achieved the state-of-the-art performance in many domains. Since deep learning was introduced to the field of bioinformatics in 2012, it has achieved success in a...
Molecular Structure Protein Structure, Secondary Neural Networks, Computer Machine Learning Proteins
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Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models.

European journal of medicinal chemistry Sep 1, 2017
There currently is renewed interest in blood clotting Factor XII as a potential target for thrombosis inhibition. Historically untargeted, there is little drug information with which to start drug candidate searches. Typical high-throughput screening...
Algorithms Support Vector Machine Dose-Response Relationship, Drug Blood Proteins Humans Molecular Structure Structure-Activity Relationship Factor XIIa Principal Component Analysis Models, Molecular
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