Predicting dose-dependent fraction absorbed via a mechanistic absorption model and machine learning

Authors: Lawless M, Miller D, Fraczkiewicz R
Conference: ACS
Keywords: ACAT model, admet predictor, ANNE models, body condition score (BCS)
Software: ADMET Predictor®
Division: Cheminformatics

Abstract

  • Drug dissolution and absorption are crucial in oral drug delivery
  • The Advanced Compartmental Absorption and Transit (ACAT ) model1 mechanistically estimates the percent of dose (%Fa) absorbed into the gut wall
  • ADMET Predictor®2 ANNE models are used to predict inputs parameters of the ACAT model
  • 978 structures of orally delivered drugs were downloaded from the ChEMBL database3
  • %Fa was predicted for 1, 10, 100, and 1000 mg immediate release tablets
  • The Biopharmaceutical Classification System4 (BCS) was used to help analyze dose dependency

By Michael S. Lawless, David Miller, and Robert Fraczkiewicz

American Chemical Society (ACS) Fall 2024 Annual Meeting and Expo: Elevating Chemistry, August 18-22, 2024, Denver, CO