On the order of hundreds of ADME/Tox models have been described in the literature in the last decade which are more often than not inaccessible to anyone but the authors. Public accessibility is also an issue with computational models for bioactivity, and a major challenge limiting drug discovery still remains the ability to share such models. We describe the creation of a reference implementation of a Bayesian model-building software module, which we have released as an open source component that is now included in the Chemistry Development Toolkit (CDK) project, as well as implemented in the CDD Vault and in several mobile apps. We use this implementation to build an array of Bayesian models for ADME/Tox, in vitro and in vivo bioactivity and other physicochemical properties.

 

(후략)