Computer-Aided Drug Design Virtual Lab

This lab is for PG students on the various laboratory topics in computer-aided drug design.

Constructing computational model of a molecule
To computationally construct the molecules from different atoms to use it for further research like drug designing etc.
Introducing Hydrogen atoms to a molecule
To add hydrogen atoms so as to balance the bonds to make the molecule stable.
Dihedral angle calculation of a molecule
To calculate the dihedral angle of a molecule
Energy minimization of a molecule
To construct a molecule whose energy is minimized so as to attain a stable conformation
Predict the structure of protein-Homology Modeling
Predicting the structure of a protein molecule using Homology modeling.
Drug-Receptor Interaction
To check for the drug receptor interaction using docking studies
Absorption and Distribution Property Prediction in Drug Designing Process
To calculate the absorption and distribution rate of a drug
Toxicity prediction of a Molecule
To predict the toxicity of drug molecule using insilico approaches

Copyright @ 2017 Under the NME ICT initiative of MHRD

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