Computational Drug Discovery: Methods and Applications

Dear Colleagues,

Computational drug discovery has emerged as an effective approach to propel drug innovation, and computational strategies have been extensively involved in nearly every stage of the drug discovery process. In recent decades, computational approaches such as molecular docking, pharmacophore modeling, molecular dynamics, de novo design and generative chemistry, ADMET prediction, protein structure prediction, and protein–ligand binding affinity prediction have advanced dramatically and greatly accelerated the drug discovery process.

This Special Issue focuses on recent developments of important computational methods and techniques, as well as the construction of platforms integrating available methods and application cases. Intended topics to be covered include, but are not limited to, the following:

1. New computational methods, techniques, or algorithms for molecular modeling, molecular design and generation, virtual screening and predictions for ADMET properties, protein–ligand binding affinities, protein structures, and binding sites.

2. Platforms integrating available computational methods to promote their applications.

3. Successful application cases that utilize the methods or techniques to facilitate the drug discovery process.

4. Benchmarking datasets that enable the development and comparison of computational methods. 

Dr. Cheng Fang
Prof. Dr. Zhiyan Xiao
Guest Editors

Manuscript Submission Information

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