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Enzyme Inhibitors

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Application of molecular docking and PSO-SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues.

SAR and QSAR in environmental research Dec 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
Protein Binding Plasmodium falciparum Molecular Structure Antimalarials Algorithms Reproducibility of Results Machine Learning Molecular Docking Simulation Substrate Specificity Triazines Proguanil Tetrahydrofolate Dehydrogenase Enzyme Inhibitors Quantitative Structure-Activity Relationship Stereoisomerism Folic Acid Antagonists
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From word models to executable models of signaling networks using automated assembly.

Molecular systems biology Nov 24, 2017
Word models (natural language descriptions of molecular mechanisms) are a common currency in spoken and written communication in biomedicine but are of limited use in predicting the behavior of complex biological networks. We present an approach to b...
Language Melanoma Skin Neoplasms Antineoplastic Agents Humans Neural Networks, Computer Computer Simulation Signal Transduction Natural Language Processing DNA Damage Sulfonamides Proto-Oncogene Proteins p21(ras) Cell Line, Tumor Proto-Oncogene Proteins B-raf Indoles Vemurafenib Gene Expression Regulation, Neoplastic Enzyme Inhibitors Models, Genetic Drug Resistance, Neoplasm Tumor Suppressor Protein p53
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Improving virtual screening predictive accuracy of Human kallikrein 5 inhibitors using machine learning models.

Computational biology and chemistry Aug 1, 2017
The readily available high throughput screening (HTS) data from the PubChem database provides an opportunity for mining of small molecules in a variety of biological systems using machine learning techniques. From the thousands of available molecular...
Enzyme Inhibitors Models, Molecular Quantitative Structure-Activity Relationship Kallikreins Drug Evaluation, Preclinical Small Molecule Libraries Humans Machine Learning High-Throughput Screening Assays
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Identification of human flap endonuclease 1 (FEN1) inhibitors using a machine learning based consensus virtual screening.

Molecular bioSystems Jul 25, 2017
Human Flap endonuclease1 (FEN1) is an enzyme that is indispensable for DNA replication and repair processes and inhibition of its Flap cleavage activity results in increased cellular sensitivity to DNA damaging agents (cisplatin, temozolomide, MMS, e...
HEK293 Cells Databases, Chemical Organ Specificity Naphthoquinones Gene Expression Inhibitory Concentration 50 Enzyme Inhibitors Flap Endonucleases Humans Machine Learning Colon Drug Discovery Antineoplastic Agents Cell Line, Tumor Epithelial Cells Cell Survival
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Classification of sphingosine kinase inhibitors using counter propagation artificial neural networks: A systematic route for designing selective SphK inhibitors.

SAR and QSAR in environmental research Feb 1, 2017
Accurate and robust classification models for describing and predicting the activity of 330 chemicals that are sphingosine kinase 1 (SphK1) and/or sphingosine kinase 2 (SphK2) inhibitors were derived. The classification models developed in this work ...
Computer Simulation Neural Networks, Computer Drug Discovery Algorithms ROC Curve Enzyme Inhibitors Chemistry, Pharmaceutical Phosphotransferases (Alcohol Group Acceptor)
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Integrated machine learning, molecular docking and 3D-QSAR based approach for identification of potential inhibitors of trypanosomal N-myristoyltransferase.

Molecular bioSystems Nov 15, 2016
N-Myristoyltransferase (NMT) catalyzes the transfer of myristate to the amino-terminal glycine of a subset of proteins, a co-translational modification involved in trafficking substrate proteins to membrane locations, stabilization and protein-protei...
Algorithms Molecular Docking Simulation Protein Binding Workflow Molecular Dynamics Simulation Enzyme Inhibitors Datasets as Topic Catalytic Domain Trypanocidal Agents Machine Learning Acyltransferases Parasitic Sensitivity Tests Quantitative Structure-Activity Relationship Binding Sites
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Discovery of Influenza A virus neuraminidase inhibitors using support vector machine and Naïve Bayesian models.

Molecular diversity May 1, 2016
Neuraminidase (NA) is a critical enzyme in the life cycle of influenza virus, which is known as a successful paradigm in the design of anti-influenza agents. However, to date there are no classification models for the virtual screening of NA inhibito...
Influenza A Virus, H3N2 Subtype Bayes Theorem Neuraminidase Enzyme Inhibitors Influenza A Virus, H1N1 Subtype Drug Discovery Computational Biology Support Vector Machine
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Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors.

Molecular informatics Apr 1, 2016
Inhibition of the neuraminidase is one of the most promising strategies for preventing influenza virus spreading. 479 neuraminidase inhibitors are collected for dataset 1 and 208 neuraminidase inhibitors for A/P/8/34 are collected for dataset 2. Usin...
Quantitative Structure-Activity Relationship Support Vector Machine Computer Simulation Neuraminidase Antiviral Agents Enzyme Inhibitors Influenza A Virus, H1N1 Subtype
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Cheminformatics Based Machine Learning Approaches for Assessing Glycolytic Pathway Antagonists of Mycobacterium tuberculosis.

Combinatorial chemistry & high throughput screening Jan 1, 2016
BACKGROUND: Tuberculosis is the second leading cause of death from an infectious disease worldwide after HIV, thus reasoning the expeditions in antituberculosis research. The rising number of cases of infection by resistant forms of M. tuberculosis h...
Algorithms Drug Design Glycolysis Computational Biology Fructose-Bisphosphate Aldolase Tuberculosis Humans Machine Learning Mycobacterium tuberculosis High-Throughput Screening Assays Enzyme Inhibitors
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Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine.

Combinatorial chemistry & high throughput screening Jan 1, 2016
β-secretase (BACE1) is an aspartyl protease, which is considered as a novel vital target in Alzheimer`s disease therapy. We collected a data set of 294 BACE1 inhibitors, and built six classification models to discriminate active and weakly active inh...
Linear Models Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Support Vector Machine Alzheimer Disease Humans Enzyme Inhibitors Sensitivity and Specificity Drug Design
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