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.
You can read the editorial here.
HITS, the Heidelberg Institute for Theoretical Studies, was established in 2010 by physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural, mathematical, and computer sciences. Major research directions include complex simulations across scales, making sense of data, and enabling science via computational research. Application areas range from molecular biology to astrophysics. An essential characteristic of the Institute is interdisciplinarity, implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.