Molecular Dynamics Simulation

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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...

Machine Learning Algorithms Molecular Docking Simulation Protein Binding Workflow Molecular Dynamics Simulation Enzyme Inhibitors Datasets as Topic Catalytic Domain Parasitic Sensitivity Tests Quantitative Structure-Activity Relationship Binding Sites Trypanocidal Agents Acyltransferases

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Identification of Glucose-Binding Pockets in Human Serum Albumin Using Support Vector Machine and Molecular Dynamics Simulations.

IEEE/ACM transactions on computational biology and bioinformatics Jan 1, 2016

Human Serum Albumin (HSA) has been suggested to be an alternate biomarker to the existing Hemoglobin-A1c (HbA1c) marker for glycemic monitoring. Development and usage of HSA as an alternate biomarker requires the identification of glycation sites, or...

Humans Protein Binding Computational Biology Support Vector Machine Glucose Molecular Dynamics Simulation Serum Albumin Binding Sites

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A lazy learning-based QSAR classification study for screening potential histone deacetylase 8 (HDAC8) inhibitors.

SAR and QSAR in environmental research Jan 1, 2015

Histone deacetylases 8 (HDAC8) is an enzyme repressing the transcription of various genes including tumour suppressor gene and has already become a target of human cancer treatment. In an effort to facilitate the discovery of HDAC8 inhibitors, two qu...

Machine Learning Drug Discovery Principal Component Analysis Models, Chemical Molecular Dynamics Simulation Databases, Chemical Quantitative Structure-Activity Relationship Histone Deacetylase Inhibitors Histone Deacetylases

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Molecular Dynamics Simulation

Integrated machine learning, molecular docking and 3D-QSAR based approach for identification of potential inhibitors of trypanosomal N-myristoyltransferase.

Identification of Glucose-Binding Pockets in Human Serum Albumin Using Support Vector Machine and Molecular Dynamics Simulations.

A lazy learning-based QSAR classification study for screening potential histone deacetylase 8 (HDAC8) inhibitors.

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