Systematic Evaluation of Underlying Models That Improve Purely In-Silico High-Throughput Mechanistic Pbpk Predictions Across Species

Authors: Jones J, Bachorz RA, Miller D, Lawless M, Chupakhin V, Fraczkiewicz R
Conference: ISSX
Keywords: admet predictor, early drug discovery, gastroplus, HTPK simulation module, in silico, PBPK simulation
Software: ADMET Predictor®, GastroPlus®
Division: Cheminformatics

Main Points

The ability to quickly and accurately predict key PK properties based solely on chemical structure can aid in several tasks:
– Prioritizing HTS hits
– Accelerating drug design/optimization
– Triaging environmental chemicals

The high-throughput Physiologically Based Pharmacokinetic (HTPK Simulation) module in ADMET Predictor® (AP) achieves this task by integrating a simplified version of the GastroPlus® Advanced Compartmental Absorption and Transit (ACAT) model.

By Jeremy Jones, Rafal Bachorz, David Miller, Michael Lawless, Vladimir Chupakhin, Robert Fraczkiewicz

26th North American ISSX and JSSX Meeting, September 15-18, 2024, Honolulu, HI