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Welcome to the Laboratory of Computational Drug Discovery!
Welcome to the Laboratory of Computational Drug Discovery!
We are interested in developing new computational methods to accelerate drug discovery and investigate biological process through molecular dynamics and free energy calculations.
Developing machine learning models for retrosynthesis pathway prediction.
Developing machine learning models for retrosynthesis pathway prediction.
https://www.nature.com/articles/s41467-022-28857-w
Developing new molecular design algorithms via molecular property optimization
Developing new molecular design algorithms via molecular property optimization
Development of a computational framework for efficient and accurate transition path sampling of large-scale conformational changes of biomolecules
Development of a computational framework for efficient and accurate transition path sampling of large-scale conformational changes of biomolecules
https://www.nature.com/articles/ncomms15443
Fast virtual screening using artificial intelligence
Fast virtual screening using artificial intelligence
https://www.mdpi.com/1422-0067/22/21/11635
Funding
Samsung Science & Technology Foundation (2020~)
Korea Ministry of Environment (2019~)
National Research Foundation of Korea (2018~)
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