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Molecular Modeling in Drug Design

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This book is based on the Special Issue of the journal Molecules on ‘Molecular Modeling in Drug Design’. This collection of research and review articles provides a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors. Together, the articles demonstrate the value of molecular modeling and provide some signposts for future developments and applications of computer-aided drug design.

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