AIMC Topic: Models, Molecular

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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 ...
Models, Molecular Fluorouracil Inhibitory Concentration 50 HCT116 Cells Dose-Response Relationship, Drug Cell Survival Predictive Value of Tests Structure-Activity Relationship Mutation, Missense Dihydrouracil Dehydrogenase (NADP) Pharmacogenomic Testing Pharmacogenomic Variants HEK293 Cells Gene Frequency Protein Conformation Antimetabolites, Antineoplastic Humans Machine Learning Computer Simulation Risk Assessment Pharmacogenetics Genotype
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QSAR modelling using combined simple competitive learning networks and RBF neural networks.

SAR and QSAR in environmental research Jan 26, 2018
The aim of this study was to propose a QSAR modelling approach based on the combination of simple competitive learning (SCL) networks with radial basis function (RBF) neural networks for predicting the biological activity of chemical compounds. The p...
Neural Networks, Computer Machine Learning Phenols rho-Associated Kinases Models, Molecular Quantitative Structure-Activity Relationship Protein Kinase Inhibitors
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SCScore: Synthetic Complexity Learned from a Reaction Corpus.

Journal of chemical information and modeling Jan 26, 2018
Several definitions of molecular complexity exist to facilitate prioritization of lead compounds, to identify diversity-inducing and complexifying reactions, and to guide retrosynthetic searches. In this work, we focus on synthetic complexity and ref...
Databases, Chemical Combinatorial Chemistry Techniques Neural Networks, Computer Drug Discovery Models, Molecular
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Modelling the water-plant cuticular polymer matrix membrane partitioning of diverse chemicals in multiple plant species using the support vector machine-based QSAR approach.

SAR and QSAR in environmental research Jan 18, 2018
In this study, a support vector machine (SVM) based multi-species QSAR (quantitative structure-activity relationship) model was developed for predicting the water-plant cuticular polymer matrix membrane (MX) partition coefficient, K of diverse chemic...
Water Support Vector Machine Models, Molecular Polymers Plant Stomata Environmental Pollutants Solanum lycopersicum Quantitative Structure-Activity Relationship
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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...
Agammaglobulinaemia Tyrosine Kinase Rats, Sprague-Dawley Haplorhini Dose-Response Relationship, Drug Pyrroles Microsomes, Liver Structure-Activity Relationship Mice Humans Cell Line Protein Kinase Inhibitors Models, Molecular Arthritis, Rheumatoid Protein-Tyrosine Kinases Pyrimidines Animals Molecular Structure Rats Drug Design Dogs Cell Proliferation
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CNN-BLPred: a Convolutional neural network based predictor for β-Lactamases (BL) and their classes.

BMC bioinformatics Dec 28, 2017
BACKGROUND: The β-Lactamase (BL) enzyme family is an important class of enzymes that plays a key role in bacterial resistance to antibiotics. As the newly identified number of BL enzymes is increasing daily, it is imperative to develop a computationa...
Algorithms Reproducibility of Results ROC Curve Databases, Protein Models, Molecular Amino Acid Sequence beta-Lactamases Neural Networks, Computer
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A sparse autoencoder-based deep neural network for protein solvent accessibility and contact number prediction.

BMC bioinformatics Dec 28, 2017
BACKGROUND: Direct prediction of the three-dimensional (3D) structures of proteins from one-dimensional (1D) sequences is a challenging problem. Significant structural characteristics such as solvent accessibility and contact number are essential for...
Models, Molecular Machine Learning Solvents Algorithms Proteins Neural Networks, Computer
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Enhancing Evolutionary Couplings with Deep Convolutional Neural Networks.

Cell systems Dec 20, 2017
While genes are defined by sequence, in biological systems a protein's function is largely determined by its three-dimensional structure. Evolutionary information embedded within multiple sequence alignments provides a rich source of data for inferri...
Sequence Alignment Probability Protein Conformation Protein Folding Machine Learning Algorithms Forecasting Animals Computational Biology Proteins Databases, Protein Models, Molecular Humans Neural Networks, Computer
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Physicochemical characterization and in vitro hypoglycemic activities of polysaccharides from Sargassum pallidum by microwave-assisted aqueous two-phase extraction.

International journal of biological macromolecules Dec 19, 2017
Microwave-assisted aqueous two-phase extraction (MAATPE) was applied for simultaneous extraction and separation of polysaccharides from Sargassum pallidum (SPPs). The optimal extraction parameters, physicochemical properties, and hypoglycemic activit...
Sargassum Humans alpha-Glucosidases Molecular Conformation Cell Line, Tumor Hypoglycemic Agents Spectroscopy, Fourier Transform Infrared Models, Molecular Microscopy, Atomic Force Chemical Phenomena Microwaves Glycoside Hydrolase Inhibitors Amylases Polysaccharides Liquid-Liquid Extraction Molecular Weight Monosaccharides
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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...
Humans Machine Learning Computer Simulation Africa Anti-HIV Agents Principal Component Analysis Models, Molecular Mutagens Maximum Tolerated Dose Molecular Structure Small Molecule Libraries Antimalarials Datasets as Topic
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