AIMC Topic: Molecular Structure

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Crystal Structure Representation for Neural Networks using Topological Approach.

Molecular informatics Mar 7, 2017
In the present work we describe a new approach, which uses topology of crystals for physicochemical properties prediction using artificial neural networks (ANN). The topologies of 268 crystal structures were determined using ToposPro software. Quotie...
Algorithms Models, Molecular Molecular Structure Entropy Humans Neural Networks, Computer Software
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Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods.

Molecular informatics Feb 28, 2017
HIV-1 integrase (IN) is a promising target for anti-AIDS therapy, and LEDGF/p75 is proved to enhance the HIV-1 integrase strand transfer activity in vitro. Blocking the interaction between IN and LEDGF/p75 is an effective way to inhibit HIV replicati...
Intercellular Signaling Peptides and Proteins HIV Integrase Inhibitors Molecular Conformation HIV Integrase Structure-Activity Relationship Humans Models, Molecular Machine Learning Molecular Structure ROC Curve Protein Binding Computer Simulation Reproducibility of Results
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Distinguishing between expert and statistical systems for application under ICH M7.

Regulatory toxicology and pharmacology : RTP Jan 3, 2017
Humans Patient Safety Risk Assessment Models, Statistical Data Interpretation, Statistical Molecular Structure Computer Simulation Reproducibility of Results Animals Drug and Narcotic Control Drug Contamination Mutagenicity Tests Policy Making Expert Systems Mutagens Quantitative Structure-Activity Relationship
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Synthesis of new analogs of AKBA and evaluation of their anti-inflammatory activities.

Bioorganic & medicinal chemistry Dec 29, 2016
A new series of 11-keto-β-boswellic acid and 3-O-acetyl-11-keto-β-boswellic acid analogs (5, 7, 8, 10, 13, 18a-d, 27a-c, 28a-d) were synthesized by modification of hydroxyl and acid functional moieties of boswellic acids. The structures of these anal...
Anti-Inflammatory Agents, Non-Steroidal Molecular Structure Triterpenes Humans Dose-Response Relationship, Drug Structure-Activity Relationship Arachidonate 5-Lipoxygenase Lipoxygenase Inhibitors
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Toward amino acid typing for proteins in FFLUX.

Journal of computational chemistry Dec 19, 2016
Continuing the development of the FFLUX, a multipolar polarizable force field driven by machine learning, we present a modern approach to atom-typing and building transferable models for predicting atomic properties in proteins. Amino acid atomic cha...
Quantum Theory Proteins Molecular Structure Amino Acids Machine Learning Computational Biology
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BIOLOGICAL AND PHYTOCHEMICAL INVESTIGATIONS OF EXTRACTS FROM POIR (FABACEAE) ROOT BARKS.

African journal of traditional, complementary, and alternative medicines : AJTCAM Nov 23, 2016
BACKGROUND: Poir. belonging to Fabacae familly is used as medicinal plant in Burkina Faso's folk medicine. Roots of are used to treat ulcer, stomach ache and inflammatory diseases. The objective of the present study was to carry out phytochemical c...
Mice Phytochemicals Molecular Structure Humans Edema Plant Bark Animals Anti-Inflammatory Agents Pterocarpus Antioxidants Plant Roots Male Plant Extracts
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Prediction of blood-brain barrier permeability of organic compounds.

Doklady. Biochemistry and biophysics Nov 6, 2016
Using fragmental descriptors and artificial neural networks, a predictive model of the relationship between the structure of organic compounds and their blood-brain barrier permeability was constructed and the structural factors affecting the readine...
Animals Drug Discovery Organic Chemicals Models, Chemical Capillary Permeability Models, Neurological Molecular Structure Neural Networks, Computer Blood-Brain Barrier Models, Cardiovascular
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QSPR studies for predicting polarity parameter of organic compounds in methanol using support vector machine and enhanced replacement method.

SAR and QSAR in environmental research Sep 23, 2016
In the present work, enhanced replacement method (ERM) and support vector machine (SVM) were used for quantitative structure-property relationship (QSPR) studies of polarity parameter (p) of various organic compounds in methanol in reversed phase liq...
Organic Chemicals Support Vector Machine Molecular Structure Methanol Quantitative Structure-Activity Relationship Algorithms
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Evidence-based selection of training compounds for use in the mechanism-based integrated prediction of drug-induced liver injury in man.

Archives of toxicology Sep 22, 2016
The current test systems employed by pharmaceutical industry are poorly predictive for drug-induced liver injury (DILI). The 'MIP-DILI' project addresses this situation by the development of innovative preclinical test systems which are both mechanis...
Drugs, Investigational Mitochondria, Liver Adaptive Immunity Chemical and Drug Induced Liver Injury Hepatobiliary Elimination Computational Biology Liver Molecular Structure Expert Systems Evidence-Based Medicine Lysosomes Animals Humans Models, Biological Severity of Illness Index Artificial Intelligence Oxidative Stress
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A knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds.

Toxicology Sep 16, 2016
Cancer is one of the main causes of death in Western countries, and a major issue for human health. Prolonged exposure to a number of chemicals was observed to be one of the primary causes of cancer in occupationally exposed persons. Thus, the develo...
Amines Azo Compounds Databases, Factual Mutagens Models, Theoretical Humans Mutagenicity Tests Molecular Structure Knowledge Bases
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