Prediction of activity, toxicity or the ADME properties of a molecule are one of the most important factors in taking a ‘go – no go’ decision on new molecules. Computational techniques are an integral part of such predictions today. Accurate predictions of the activity potential, toxicity potential and the ADME characteristics are required to determine if further investment in developing a molecule is justified or not.
VLife’s Activity/ Tox/ ADME Prediction services help to comprehensively profile a new molecule with reference to these characteristics. Our scientific team utilizes a variety of techniques including docking, QSAR, chemoinformatics etc. to develop such a profile for a molecule of interest. Although each of these activities can be performed in isolation, a holistic view of the three leads to improved decisions as, for example, evaluation of activity without ADME characterization has limited benefits. Similarly only ascertaining that a compound has promising activity and ADME characteristics would be inadequate knowledge about the compound until its toxicity potential is also determined.
VLife’s scientific team derives its inputs from a variety of technological tools including specialized programs available for predicting these profiles. Our predictions are delivered by taking a consensus approach depending upon results from different methods. Our activity predictions are arrived at using either a ligand based or a target based approach. Our toxicity prediction services provide alerts for the potential of a molecule to be mutagenic, carcinogenic, eye and/ or skin irritant or a corrosive substance. Depending on the data available the toxicity prediction services could also be based on a QSAR analysis. Our ADME characterization services provide an analysis of the drug like characteristics of the molecule. These could include predictions for human intestinal absorption, aqueous solubility, blood brain barrier permeability and plasma protein binding, all derived based on either a unique extended Lipinski screen or a QSAR model.