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7 Limitations of Molecular Docking & Computer Aided Drug Design and Discovery

Computer Aided Drug Design, disadvantages of computer aided drug design, Drug repurposing, In silico, In vitro, in vivo, ligand conformation, Multi-domain Proteins, Multi-Drug Effect, NNScore, precision medicine, QSAR models, RFscore, SFCscore, types of computer aided drug design

7 Limitations of Molecular Docking & Computer Aided Drug Design and Discovery Over the past decades, molecular docking has become an important element for drug design and discovery. Many novel computational drug design methods were developed to aid researchers in discovering promising drug candidates. In the recent years, with the rapid development of faster architectures of Graphics Processing Unit (GPU)-based clusters and better machine algorithms for high-level computations, much progress has been made in areas such as