Drug Design with Advanced Computational Strategies and Artificial Intelligence

Dear Colleagues,

Theoretical computation methods represented by various artificial intelligence algorithms have greatly improved the efficiency of drug development, and they are playing an increasingly important role in the entire process of drug design campaign, including target identification, hit compound discovery/optimization, lead compound optimization (for better ADMET properties), etc. Here, we launch a new Special Issue, “Drug Design with Advanced Computational Algorithms and Artificial Intelligence”, to promote the rational application of theoretical computation methods in drug design. This Special Issue welcomes studies including, but not limited to, drug design/discovery based on artificial intelligence, machine learning and binding free energy calculation. In addition, mechanism exploration/analysis for understanding drug–target interactions and associated topics are also welcome.

Dr. Huiyong Sun
Dr. Peichen Pan
Dr. Jingyu Zhu
Guest Editors

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