Upcoming special focus issue on computational chemistry and computer-aided drug discovery

Call for papers for Future Medicinal Chemistry‘s computational chemistry special issue

Go to the profile of Jürgen Bajorath
Jan 15, 2016
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I am delighted to announce that in the third quarter of this year, Future Medicinal Chemistry will be publishing a special focus issue dedicated to computational chemistry and computer-aided drug discovery, for which I will be serving as the guest editor. I have formally introduced the special focus issue in a recent editorial published in the journal’s December 2015 issue (which can be accessed here), but I would like to take this opportunity to briefly explain why this is such an important topic, what will be covered in the issue and, finally, how one can contribute.

In medicinal chemistry, methods with clear-cut practical utility are particularly sought after. First and foremost, such methods should help to make better compounds. Demonstrating the ability of computational approaches to directly contribute to the identification and optimization of active compounds will typically spark the interest of medicinal chemists, more so than retrospective studies attempting to rationalize their findings. Translating new findings from computational analysis into new experiments is also critically important. However, striving for practical utility cannot replace computational innovation, which requires the exploration of novel, often provocative, and off-the-beaten path concepts that might, at least initially, be far away from practical applicability. Despite the need for impact, computational chemists cannot be put into a purely supporting role in drug discovery settings, which prevents scientific progress to be made. Simply put, a meaningful balance must be found between practical utility and computational innovation.

This special issue aims to provide updates on established computational topics, such as drug design and chemoinformatics, in addition to other emerging areas, for example, computational methods and infrastructures to address ‘big data’ phenomena in drug discovery. Furthermore, the issue will also cover computational approaches that are being developed to systematically assess ligand-target interactions, study polypharmacological networks, or aid in target deconvolution from phenotypic screens.

The special focus issue is now inviting the submission of manuscripts. Papers reporting computational methods and applications that impact the entire spectrum of drug discovery efforts focusing on small molecules are encouraged.

The deadline for submission to the special focus issue is the 1st April, 2016. A range of articles will be considered including editorials, opinions, commentaries, preliminary communications, research articles, perspectives, and reviews. We look forward to receiving many timely and interesting contributions from around the world, enabling us to deliver special focus issue that highlights key challenges and demonstrates the exciting progress that is being made in this field.

If you have any questions at all about the issue, please feel free to contact the Managing Commissioning Editor, Hannah Coaker (h.coaker@future-science.com)

Go to the profile of Jürgen Bajorath

Jürgen Bajorath

Professor , University of Bonn

For further details, see: http://www.limes.uni-bonn.de/forschung/abteilungen/Bajorath/labwebsite

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