Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates
Por um escritor misterioso
Last updated 21 março 2025


Pharmaceuticals, Free Full-Text

Biomolecular modeling thrives in the age of technology

Differences in ligand-induced protein dynamics extracted from an unsupervised deep learning approach correlate with protein–ligand binding affinities

Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates

Accurate global machine learning force fields for molecules with hundreds of atoms

Pharmaceutics, Free Full-Text

Molecules, Free Full-Text

Modelling peptide–protein complexes: docking, simulations and machine learning, QRB Discovery

Frontiers In silico Approaches for the Design and Optimization of Interfering Peptides Against Protein–Protein Interactions

IJERPH, Free Full-Text

Shown are chemical structures of the 6 incorrectly predicted P-gp

Multisite model for P-glycoprotein drug binding. MOLCAD representation
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