Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates
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Fast fit (A) and best fit (B) to the Catalyst common features model for
Development of an In Silico Prediction Model for P-glycoprotein Efflux Potential in Brain Capillary Endothelial Cells toward the Prediction of Brain Penetration
Molecules, Free Full-Text
Deep mutational scanning and machine learning reveal structural and molecular rules governing allosteric hotspots in homologous proteins
Plot of K p,brain and K p,uu,brain in the P-gp substrate before and
IJERPH, Free Full-Text
Frontiers Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β Inhibitors
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Machine learning/molecular dynamic protein structure prediction approach to investigate the protein conformational ensemble
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