Cheminformatics for the masses: Research highlights in July

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Cheminformatics for the masses

nullIn an Editorial for Journal of Cheminformatics, David Wild looks at how online learning can be used to increase educational opportunities for the next generation of cheminformaticians.

“There are many people keen to learn about the techniques of cheminformatics, but only a small subset of them are able to obtain a formal qualification in it” says Wild. He goes on to explain how online learning, such as Massive Open Online Courses, is opening up opportunities for cheminformatics education, allowing anyone with an internet connection to draw on the expertise of others. “At Journal of Cheminformatics we strongly support the broadening and increase of accessibility to cheminformatics education. We encourage those involved in cheminformatics education to submit papers to this journal on their experiences and vision as well as describing open resources that are being made available”.


Valorisation of food residues

Waste valorisation practises have attracted a significant amount of attention in recent years with the aim of managing waste in the most sustainable way. Food waste constitutes a largely under-exploited residue from which a variety of valuable chemicals can be derived. A Commentary article published in Sustainable Chemical Processes by Rafael Luque and James Clark aims to set the scene for further development and promotion of sustainable food waste valorisation practises to different end products using green chemical technologies.


New software in Journal of Cheminformatics

Journal of Cheminformatics published two new software papers in July:null

Rubabel is an intuitive, object-oriented suite of functionality that substantially increases the accessibility of the tools in the Open Babel cheminformatics library. Rubabel requires fewer lines of code than any other actively developed wrapper, providing better object organization and navigation, and more intuitive object behavior than extant solutions.
VHELIBS is a tool for assessing the quality of ligands and binding sites in crystallographic models from the PDB. It aims to ease the validation of binding site and ligand coordinates for non-crystallographers, and allows one to check how ligand and binding site coordinates fit to the electron density map.


Other research highlights from June include:

nullAn overview of how the h-index is used in evaluating chemical research (Ciriminna and Pagliaro)

nullAn investigation of X-ray microtomography as a tool for recovering data from fragile historic scrolls without the need to physically unravel them (Patten et al.)

nullA novel optical sensor for rapid determination of permethrin preservatives in treated wood (Heng et al.)

nullA review of the phytochemistry and pharmacology of Hedysarum species, which are often used in traditional Chinese medicine (Li et al.)

nullDetection and removal of copper from synthetic wastewaters using a symmetrically substituted meso-porphyrin (Fagadar-Cosma et al.)