Simulation of in vitro Caco-2 Papp from Molecular Structure Estimation of Intracellular Km for Efflux Transporters

Authors: Bolger MB, Lukacova V, Mullin JM, Szeto KX
Conference: AAPS
Keywords: efflux transporters, human, kidney, liver, P-gp efflux in the gut, PBPK model, permeability
Software: ADMET Predictor®
Division: Simulations Plus

Purpose

To build in silico models based on molecular structure that estimate the rate of passive diffusion into and out of the cell membrane and to combine those estimates with a cellular simulation of Caco-2 apparent permeability to determine the intracellular unbound Km for efflux transporters.

AAPS (American Association of Pharmaceutical Scientists) Annual Meeting, November 13-17, 2016, Denver, CO

By Michael B Bolger, Viera Lukacova, James M Mullin, Ke Szeto