The drug uptake (bioavailability F), distribution (plasma protein binding PPB and volume of distribution VD), and elimination (clearance Cl and elimination half-life T1/2) are key pharmacokinetic properties essential for the development of new drugs. Traditionally, these properties are determined using animal studies in monkeys, dogs, rats, and mice to estimate pharmacological profiles in humans.
PharmaInformatic has developed two expert systems that calculate oral bioavailability and plasma protein binding in humans. These systems are used internationally by pharmaceutical companies, effectively replacing animal experiments worldwide.
The goal of this project was to leverage artificial intelligence and data from PharmaInformatic’s knowledge bases to develop three expert systems that predict drug clearance, volume of distribution, and elimination half-life of small molecule drug candidates in humans, eliminating the need for animal testing.
Since 2004, PharmaInformatic has compiled comprehensively annotated preclinical and clinical knowledge bases for all three pharmacokinetic properties, forming the world’s largest structure-based knowledge bases on human and animal drug pharmacokinetics.
This research project also facilitated a comprehensive and quantitative assessment of how well results from animal experiments on clearance, volume of distribution, and elimination half-life translate to humans.
These scientific findings could lead to a paradigm shift in the pharmaceutical industry, significantly reducing the need for animal experiments involving mice, rats, dogs, and monkeys worldwide. The project yielded excellent results and was selected for extended funding by the Federal Ministry of Education and Research based on reviewer recommendations.
This research project was SPONSORED BY THE German Federal Ministry of Education and Research (BMBF).
(at German Federal Ministry of Education and Research (BMBF)
=> Link to https://www.bundesnetzwerk-3r.de/DE/Projekte/projektdatenbank/fullpkki/fullpkki.html