AIMC Topic: Structure-Activity Relationship

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Selenazolinium Salts as "Small Molecule Catalysts" with High Potency against ESKAPE Bacterial Pathogens.

Molecules (Basel, Switzerland) Dec 8, 2017
In view of the pressing need to identify new antibacterial agents able to combat multidrug-resistant bacteria, we investigated a series of fused selenazolinium derivatives (-) regarding their in vitro antimicrobial activities against 25 ESKAPE-pathog...
Structure-Activity Relationship Molecular Structure Azoles Isoindoles Organoselenium Compounds Drug Resistance, Multiple, Bacterial Oxidative Stress Bacteria Humans Anti-Bacterial Agents Microbial Sensitivity Tests
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The synthesis, antifungal and apoptotic effects of triazole-oxadiazoles against Candida species.

European journal of medicinal chemistry Dec 7, 2017
In search of potent and safe antifungal agents, herein, we report the synthesis, characterization and biological activities of triazole-oxadiazole compounds. The structural verification of the molecules was carried out by H NMR, C NMR and mass spectr...
Oxadiazoles Triazoles Structure-Activity Relationship Candidiasis Antifungal Agents Humans Microbial Sensitivity Tests Candida
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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...
Structure-Activity Relationship Anti-Bacterial Agents Dihydropteroate Synthase Molecular Structure Molecular Docking Simulation Quinoxalines Hydrophobic and Hydrophilic Interactions Levofloxacin Gram-Negative Bacteria Catalytic Domain Yersinia pestis Drug Design Gram-Positive Bacteria Hydrogen Bonding Microbial Sensitivity Tests Protein Binding
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Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization.

Journal of chemical information and modeling Nov 27, 2017
Matched molecular pair (MMP) analyses are widely used in compound optimization projects to gain insights into structure-activity relationships (SAR). The analysis is traditionally done via statistical methods but can also be employed together with ma...
Drug Discovery Humans Structure-Activity Relationship Machine Learning Models, Biological Computer Simulation Ligands
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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 Structure-Activity Relationship Pyridinium Compounds Antifungal Agents Cations Dose-Response Relationship, Drug Molecular Structure Chitosan Fusarium Triazoles
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Machine learning to design integral membrane channelrhodopsins for efficient eukaryotic expression and plasma membrane localization.

PLoS computational biology Oct 23, 2017
There is growing interest in studying and engineering integral membrane proteins (MPs) that play key roles in sensing and regulating cellular response to diverse external signals. A MP must be expressed, correctly inserted and folded in a lipid bilay...
Machine Learning Drug Design Structure-Activity Relationship HEK293 Cells Humans Ion Channels Subcellular Fractions Rhodopsin Cell Membrane Lipid Bilayers Sequence Analysis, Protein
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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 Drug Discovery Hep G2 Cells Liver Severity of Illness Index Incidence Humans Databases, Factual
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Systematic Identification of Machine-Learning Models Aimed to Classify Critical Residues for Protein Function from Protein Structure.

Molecules (Basel, Switzerland) Oct 9, 2017
Protein structure and protein function should be related, yet the nature of this relationship remains unsolved. Mapping the critical residues for protein function with protein structure features represents an opportunity to explore this relationship,...
Machine Learning Models, Molecular Protein Conformation Algorithms Proteins Structure-Activity Relationship
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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...
Protein Conformation Binding Sites Molecular Structure Knowledge Bases Ligands Algorithms Molecular Docking Simulation Drug Design Databases, Protein Structure-Activity Relationship Protein Binding Proteins Humans Machine Learning
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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...
Molecular Structure Factor XIIa Algorithms Support Vector Machine Dose-Response Relationship, Drug Principal Component Analysis Models, Molecular Blood Proteins Structure-Activity Relationship Humans
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