It has never been easier to find easy-to-use cheminformatics tools and applications on the web. With cheminformatics-powered websites such as PubChem, PDB, CompTox Dashboard, or Chemspider, researchers without cheminformatics skills can mine large sets of chemical structures, visualize three-dimensional structures of proteins, and even explore protein-ligand interfaces. This is a true game-changer for the whole community, but those new tools also come with challenges and still untapped opportunities. Herein, we will discuss the potential challenges the current generation of web services can face (e.g., oversimplification of chemical biological data, black boxes). Then, we will present our two most recent webservers: (i) RealityConvert.com, which generates chemical input files for 3D printers and augmented/virtual reality devices, and (ii) ChemMaps.com, which allows for a user-friendly, browser-based exploration of the chemical space. Finally, we will discuss several avenues that could likely shape the future of web-based, connected cheminformatics platforms.

Cheminformatics tools and applications on the web: Challenges, examples, and the future

2019 Spring National Meeting

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