AIMC Topic: Drug Evaluation, Preclinical

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Predicting the Absorption Potential of Chemical Compounds Through a Deep Learning Approach.

IEEE/ACM transactions on computational biology and bioinformatics Feb 26, 2016
The human colorectal carcinoma cell line (Caco-2) is a commonly used in-vitro test that predicts the absorption potential of orally administered drugs. In-silico prediction methods, based on the Caco-2 assay data, may increase the effectiveness of th...
Absorption, Physicochemical Cell Membrane Permeability Caco-2 Cells Pharmaceutical Preparations Drug Evaluation, Preclinical Humans Computer Simulation Deep Learning Computational Biology Models, Statistical
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Active machine learning-driven experimentation to determine compound effects on protein patterns.

eLife Feb 3, 2016
High throughput screening determines the effects of many conditions on a given biological target. Currently, to estimate the effects of those conditions on other targets requires either strong modeling assumptions (e.g. similarities among targets) or...
Automation, Laboratory Proteins High-Throughput Screening Assays Optical Imaging Drug Evaluation, Preclinical Cell Physiological Phenomena Supervised Machine Learning Cytosol Microscopy
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Danhong huayu koufuye prevents deep vein thrombosis through anti-inflammation in rats.

The Journal of surgical research Nov 11, 2015
BACKGROUND: Danhong huayu koufuye (DHK) has traditionally been used clinically for a long time in China. This study was to evaluate the effect of DHK in treating deep vein thrombosis (DVT) in rats and explore its possible mechanism.
Blood Coagulation Male Thromboplastin Drugs, Chinese Herbal Tumor Necrosis Factor-alpha Venous Thrombosis Drug Evaluation, Preclinical Random Allocation Matrix Metalloproteinase 9 Blood Cell Count Interleukin-6 Rats, Sprague-Dawley Vena Cava, Inferior Animals
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A method to predict different mechanisms for blood-brain barrier permeability of CNS activity compounds in Chinese herbs using support vector machine.

Journal of bioinformatics and computational biology Oct 27, 2015
The blood-brain barrier (BBB), a highly selective barrier between central nervous system (CNS) and the blood stream, restricts and regulates the penetration of compounds from the blood into the brain. Drugs that affect the CNS interact with the BBB p...
Support Vector Machine Medicine, Chinese Traditional ATP Binding Cassette Transporter, Subfamily B, Member 1 Drug Evaluation, Preclinical Reproducibility of Results Blood-Brain Barrier Models, Theoretical Molecular Targeted Therapy Central Nervous System Agents Permeability Plants, Medicinal Humans Algorithms
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Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes.

Journal of chemical information and modeling Oct 9, 2015
In a search for new anti-HIV-1 chemotypes, we developed a multistep ligand-based virtual screening (VS) protocol combining machine learning (ML) methods with the privileged structures (PS) concept. In its learning step, the VS protocol was based on H...
Humans Machine Learning Cells, Cultured Inhibitory Concentration 50 HIV Integrase Inhibitors Drug Evaluation, Preclinical Biological Assay HIV-1 Anti-HIV Agents Ligands Models, Molecular Molecular Structure
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Cytotoxicity of chitosan/streptokinase nanoparticles as a function of size: An artificial neural networks study.

Nanomedicine : nanotechnology, biology, and medicine Sep 25, 2015
Predicting the size and toxicity of chitosan/streptokinase nanoparticles at various values of processing parameters was the aim of this study. For the first time, a comprehensive model could be developed to determine the cytotoxicity of the nanoparti...
Drug Evaluation, Preclinical Nanocomposites Pattern Recognition, Automated Toxicity Tests Reproducibility of Results Streptokinase Sensitivity and Specificity Particle Size Neural Networks, Computer Structure-Activity Relationship Algorithms Dose-Response Relationship, Drug Hydrogen-Ion Concentration Cell Survival Chitosan
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Comparative evaluation of different cultivars of Flos Chrysanthemi by an anti-inflammatory-based NF-κB reporter gene assay coupled to UPLC-Q/TOF MS with PCA and ANN.

Journal of ethnopharmacology Aug 29, 2015
ETHNOPHARMACOLOGICAL RELEVANCE: Flos Chrysanthemi (FC), a commonly used traditional Chinese medicine, has five major cultivars ("Boju", "Chuju", "Gongju", "Hangbaiju" and "Huaiju") from different sources. However, the active constituents of these cul...
Humans Neural Networks, Computer Principal Component Analysis Drug Evaluation, Preclinical Chromatography, High Pressure Liquid NF-kappa B Anti-Inflammatory Agents Chrysanthemum Tandem Mass Spectrometry HEK293 Cells Genes, Reporter
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Risk assessment of supply chain for pharmaceutical excipients with AHP-fuzzy comprehensive evaluation.

Drug development and industrial pharmacy Aug 12, 2015
As the essential components in formulations, pharmaceutical excipients directly affect the safety, efficacy, and stability of drugs. Recently, safety incidents of pharmaceutical excipients posing seriously threats to the patients highlight the necess...
Drug Industry Excipients Polysorbates Risk Assessment Fuzzy Logic Drug Evaluation, Preclinical
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Multistage virtual screening and identification of novel HIV-1 protease inhibitors by integrating SVM, shape, pharmacophore and docking methods.

European journal of medicinal chemistry Jul 6, 2015
The HIV-1 protease has proven to be a crucial component of the HIV replication machinery and a reliable target for anti-HIV drug discovery. In this study, we applied an optimized hierarchical multistage virtual screening method targeting HIV-1 protea...
Drug Evaluation, Preclinical HIV Protease HIV Protease Inhibitors Molecular Docking Simulation Dose-Response Relationship, Drug Support Vector Machine Structure-Activity Relationship Molecular Structure
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Visualization and Interpretation of Support Vector Machine Activity Predictions.

Journal of chemical information and modeling Jun 2, 2015
Support vector machines (SVMs) are among the preferred machine learning algorithms for virtual compound screening and activity prediction because of their frequently observed high performance levels. However, a well-known conundrum of SVMs (and other...
Algorithms Support Vector Machine Drug Evaluation, Preclinical Mitogen-Activated Protein Kinase 14 Ligands Humans Linear Models Receptor, Cannabinoid, CB2 Software Protein Kinase Inhibitors Receptors, Dopamine D2
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