QSAR Development for Plasma Protein Binding: Influence of the Ionization State.

Cosimo TomaDomenico GadaletaAlessandra RoncaglioniAndrey ToropovAlla ToropovaMarco MarzoEmilio Benfenati

Published in: Pharmaceutical research (2018)

Performance in prediction confirmed the robustness of all the derived models and their suitability for real-life purposes, i.e. screening chemicals for their ADMET profiling. Optimization of descriptors can be useful in order to obtain the correct results with a ionized molecule.

Keyphrases

molecular docking
binding protein
molecular dynamics
molecular dynamics simulations
single cell
protein protein
amino acid
gas chromatography
structure activity relationship
high resolution
genome wide analysis