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

17 01 2019
Prof. Outi Salo-Ahen, Abo Akademi University, Turku/Finland
Prof. Rebecca Wade, HITS, Heidelberg / Germany

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.

About HITS

The Heidelberg Institute for Theoretical Studies (HITS) was established in 2010 by the 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 sciences, mathematics and computer science, with a focus on the processing, structuring, and analyzing of large amounts of complex data and the development of computational methods and software. The research fields range from molecular biology to astrophysics. The shareholders of HITS are the HITS-Stiftung, which is a subsidiary of the Klaus Tschira Foundation, Heidelberg University and the Karlsruhe Institute of Technology (KIT). HITS also cooperates with other universities and research institutes and with industrial partners. The base funding of HITS is provided by the HITS Stiftung with funds received from the Klaus Tschira Foundation. The primary external funding agencies are the Federal Ministry of Education and Research (BMBF), the German Research Foundation (DFG), and the European Union.

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