Computational chemistry

This channel is dedicated to the booming area of computational chemistry, including computer-aided drug design, computational approaches to efficient compound synthesis, databases and libraries and open-science. Topics covered include novel computational tools and the latest models.

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Tales of Similarity

The concept of molecular similarity is central to many applications in chemoinformatics and medicinal chemistry. While similarity is an intrinsically subjective concept, we attempt to quantify it by comparing molecular representations.
Go to the profile of Jürgen Bajorath
Jun 12, 2015

The Latest in "Hands On" Software

Several years ago, the old 'molecular modeling software' industry collapsed due to competition from free, open-source, and frequently superior tools. The new paradigm is bringing us exciting improvements in functionality and diversity, provided one knows how to use it. The only thing I miss is the 'sandbox' interface tool just just plain old hacking around with molecules. Are there any new free tools emerging to take the place of old Behemoths like SYBYL and Discovery Studio?
Go to the profile of Gerald Lushington
Apr 17, 2015

Computational Medicinal Chemistry – A Primer and Call for Contributions

Computational medicinal chemistry is a wide field covering many different methods including mainstays in the computational chemistry scene such as (3D-)QSAR or ligand docking as well as more recent or new developments including, among others, ADMET models, SAR visualization techniques, or multi-parameter optimization methods. In addition, compound data mining is increasingly being recognized as a valuable source of information for medicinal chemistry projects.
Go to the profile of Jürgen Bajorath
Feb 20, 2015