Traditional drug is a highly expensive on cost and time dimension therefore we need smart, rapid and cost effective solution to combat life threatening diseases. In silico software has emerged as the best alternative of early stage drug discovery of hit or lead finding. Backbone of these applications is robust scientific algorithm. We developed “INVENTUS v1.1” that has all essential modules of drug designing.
. It covers the range from hit screening to pharmacokinetics. All these modules are well documented in international research articles and validated against experimental outputs. First version of INVENTUS was freely distributed among eminent researchers for validation. It has also been compared with other market leaders to establish its credential. We developed an in silico tool for drug discovery that can catalyse pharmaceutical research to higher extent. On the same line it can educate young researchers to conduct time constrained research to achieve their goal. Our tool has all essential applications for in silico drug discovery. It starts from understanding physical, geometrical and chemical features of protein drug targets. It enables users to visualise proteins and calculate their different parameters such as volume, area, energy etc.. Users can locate different cavities and select binding pockets. These pockets have pocket lining residues that can be saved and visualised in 3 dimensional space. Once the pocket is selected it can be screened against inbuilt compound library. This library has strength of 4 million and we are keep on working to increasing its size. Library is classified based on resources and type of diseases.
We are inviting students to make exhaustive classification of our library. Screened compound can be placed in binding pocket using grid based docking protocol and their respective binding affinities can be calculated. These binding energy has been validated against experimental output and score of other existing software. Once the drug like candidates are selected they can be evaluated for their pharmacokinetic behaviour using our ADME protocol. We also report dynamic ADME calculation with respect to time. All our application cumulatively provides drug-like candidate molecules that can be tested in enzyme and cell based assay for final confirmation.
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