Computational Approaches in Drug Discovery and Design

Dear Colleagues,

Various computational methods have been applied to medicinal chemistry for drug design and discovery, continuously enhancing the performance of computer-aided drug design (CADD). The calculations of protein–ligand bindings, relying on the three-dimensional structure of the target protein, are associated with structure-based drug design which uses molecular docking, molecular dynamics simulation, and quantum chemistry. The searching and design of similar molecular structures based on well-identified ligand forms another category, called ligand-based drug design which is linked to quantitative structure–activity relationship (QSAR) and pharmacophore modeling. Computations were also applied to further validate drug molecules for absorption, distribution, metabolism, excretion, and toxicity (ADMET), as well as druglikeness and pan-assay interference compounds (PAINS). With the help of available information and well-built databases, machine learning methods can be used in any stage of drug design and development. This Special Issue welcomes the submission of any study on the development of computational methods and algorithms, databases, and informatics, as well as approaches combining or integrating multiple computational treatments used in drug design and discovery. Case studies using any new methods or combined approaches are also welcome.

Prof. Dr. Shijun Zhong
Guest Editor

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