Using ChemAxon tools In evaluating compounds for BCS(Biopharmaceutics Classification System) in ADME

poster · 14 years ago
by Yoichiro Hamazaki, Atsuro Takahashi (Infocom Corporation)

In recent years, it has become common to evaluate the ADME characteristics in the early stage of the drug discovery process. One of the methods is high throughput screening (HTS) such as PAMPA and Caco-2. HTS is useful, but it has some problems. One of the major problems is that there is no established reference database. The other is the lack of feedback of the knowledge of relationships between ADME characteristics and molecular structures, even though lots of data has been generated and accumulated. We developed a web-based proto-type system using JChem toolkits to provide the BCS evaluation using a reference database, The ADME INDEX from Lighthouse Data Solutions, LLC, and the fragmental analysis between ADME characteristicand molecular structures. In the BCS evaluation, we tried In Combo concept to bridge experimental conditions between different labs. With such concept,we believe our prediction of BCS classification becomes more realistic than typical In Silico predictive software. In the fragmental analysis, user canget an insight which fragments have impact on the permeability and solubility improvement, which is critical to the BCS classification.