New & Special: The state-of-the-art of ‘Molecular Modeling in Drug Design’

New Special Issue in the journal ‘Molecules’ out on the state-of-the-art of ‘Molecular Modeling in Drug Design’ guest edited by Rebecca Wade (HITS) and Outi Salo-Ahen (Abo Akademi University, Turku, Finland)

This Special Issue contains thirteen articles that provide a vivid snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The eight Original Research Articles, three Reviews, one Opinion, and one Perspective explore the application of computational methods, ranging from virtual screening and pharmacophore modelling through artificial intelligence and machine learning to molecular dynamics simulation and enhanced sampling to drug design against diverse targets, including protein-protein interfaces and membrane protein receptors.

https://www.mdpi.com/journal/molecules/special_issues/MMDD

You can read the editorial here.