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7413401 
Journal Article 
In-silico Methods of Drug Design: Molecular Simulations and Free Energy Calculations 
Ezebuo, FC; Kushwaha, PP; Singh, AK; Kumar, S; Singh, P; , 
2019 
Springer Singapore 
Singapore 
Phytochemistry: An in-silico and in-vitro Update 
521-533 
The main aim of in silico drug design approaches is to take the best chemical substances to wet laboratory investigation through the reduction of cost and last stage attrition. In silico drug design approaches can utilize natural products and their semi-synthetic derivatives as starting material for discovery/design of small molecule drugs. The application of computers and computational approaches help in all areas of drug discovery and create the core of structure-based drug design.