Recent Trends in In-silico Drug Discovery

Sneha Rai, UTKARSH RAJ, Swapnil Tichkule, Himansu Kumar, Sonali Mishra, Neeti Sharma, Richa Buddham, Dhwani Raghav, Pritish Kumar Varadwaj


A Drug designing is a process in which new leads (potential drugs) are discovered which have therapeutic benefits in diseased condition. With development of various computational tools and availability of databases (having information about 3D structure of various molecules) discovery of drugs became comparatively, a faster process. The two major drug development methods are structure based drug designing and ligand based drug designing. Structure based methods try to make predictions based on three dimensional structure of the target molecules. The major approach of structure based drug designing is Molecular docking, a method based on several sampling algorithms and scoring functions. Docking can be performed in several ways depending upon whether ligand and receptors are rigid or flexible. Hotspot grafting, is another method of drug designing. It is preferred when the structure of a native binding protein and target protein complex is available and the hotspots on the interface are known. In absence of information of three Dimensional structure of target molecule, Ligand based methods are used. Two common methods used in ligand based drug designing are Pharmacophore modelling and QSAR. Pharmacophore modelling explains only essential features of an active ligand whereas QSAR model determines effect of certain property on activity of ligand. Fragment based drug designing is a de novo approach of building new lead compounds using fragments within the active site of the protein. All the candidate leads obtained by various drug designing method need to satisfy ADMET properties for its development as a drug. In-silico ADMET prediction tools have made ADMET profiling an easier and faster process. In this review, various softwares available for drug designing and ADMET property predictions have also been listed.


Drug Designing, Molecular Docking, QSAR, Pharamacophore, ADMET

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