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

Fast fit (A) and best fit (B) to the Catalyst common features model for

Cells, Free Full-Text

Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein

Molecules, Free Full-Text

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

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

Structures of P-glycoprotein in different conformations (A) Domain

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

Machine learning models for classification tasks related to drug safety

The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors

Structures of P-glycoprotein in different conformations (A) Domain

Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2 - ScienceDirect

Machine learning models for classification tasks related to drug safety