Editorial pubs.acs.org/jmc
Computational Methods for Drug Discovery and Design
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he Journal of Chemical Information and Modeling and the Journal of Medicinal Chemistry are pleased to introduce a joint Virtual Issue on computational methods for drug discovery and design (http://pubs.acs.org/page/vi/drugdiscovery-design.html). This Virtual Issue showcases the synergy and complementary nature of these journals by highlighting publications that delineate the entire spectrum of computational methods and applications that are relevant for drug discovery. The Virtual Issue continues shared initiatives of the two journals including, for instance, the development of a joint editorial policy on QSAR/QSPR and Proprietary Data (J. Med. Chem. 2006, 49 (12), 3431−3431 and J. Chem. Inf. Model. 2006, 46 (3), 937−937). Both journals promote the use of computational methods for drug discovery and design, albeit with slightly different foci. The Journal of Chemical Information and Modeling places particular emphasis on novel computational methodologies and models that provide significant advantages over existing approaches. Computational studies reported in the Journal of Medicinal Chemistry must have clear utility for medicinal chemistry and be accessible to a wide medicinal chemistry audience. Especially encouraged are computational investigations that yield unprecedented medicinal chemistry knowledge, help to make better compounds, or experimentally assess prospective computational predictions. For this joint Virtual Issue, editors and editorial advisory board members of both journals have selected papers published during the past three years that are considered to present innovative computational developments including methods and applications. Contributions from the Journal of Chemical Information and Modeling cover several important methodological developments including the expansion of drug discovery databases as well as novel approaches to structure-based design and computational predictions of bioactivity, metabolomics, and protein−protein interactions. Publications selected from the Journal of Medicinal Chemistry report investigations of topical concepts in medicinal chemistry such as matched molecular pairs or activity cliffs, design of specialized databases, and extensive database surveys of nonbonded interactions or substitution patterns. In addition, drug repurposing efforts are presented as well as the computer-aided design or identification of novel inhibitors. The complementary nature of these journals provides ample opportunities for publishing innovative computational studies ranging from theoretical investigations and the development of computational tools to computer-guided experimental applications. We hope this Virtual Issue will not only serve to highlight recent progress made in the computational field but also stimulate new drug discovery research at the interface between computation and experiment.
AUTHOR INFORMATION
Notes
The views expressed in this editorial are those of the authors and not necessarily the views of the ACS.
Alexander Tropsha, Associate Editor Journal of Chemical Information and Modeling
Jürgen Bajorath, Associate Editor Journal of Medicinal Chemistry
© XXXX American Chemical Society
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DOI: 10.1021/acs.jmedchem.5b01945 J. Med. Chem. XXXX, XXX, XXX−XXX
