Predictor

Overview

Pharmacokinetic profiling of compounds, specifically their Absorption, Distribution, Metabolism, and Excretion properties are center of importance in drug design; such as to predict oral bioavailability, passive absorption, blood brain barrier permeation, human serum albumin binding.

Predictor is a learner that uses specific ChemAxon atom types and therefore atomic contributions to build a final function to predict a particular molecular property. Predictor can be applied for molecular property prediction when molecular properties can be expressed as the sum of atomic contributions. It also enables users to perform cross validation readily qualifying the newly built model.

• Predictor in Documentation
• Training your algorithm with Predictor