DS 2020: hidden gems (4): non-bond interactions

Ligand binding is all about non-bond interactions, and improvements to the way these get recognized and handled were among the sixty enhancements listed in the Product Release Document for Discovery Studio 2020.

Long alkyl chains were previously only represented by a single hydrophobic region on the terminal atom. This could potentially lead to situations where an interaction to some other part of the chain was missed.
To avoid this, DS 2020 now uses a description much closer to the one used in our pharmacophore tools* and considers several areas along the chain as hydrophobic regions, too (DSC-25730).
Also, the criteria for the Sulfur-X non-bond interaction have been corrected (DSC-30338) and the solvent accessible surface area is now using a more sophisticated 3D method and no longer a 2D approximation (DSC-30127).
These changes affect the calculations to determine non-bond interactions and all protocols that use these interactions.

* DS 2020 also comes with a brand new Interaction Pharmacophore Generation protocol that generates pharmacophores from maps of the non-bond interactions between a ligand and its receptor. (DSC-19762); it replaces the protocol Receptor-Ligand Pharmacophore Generation.
The new protocol introduces new types of pharmacophore features not available previously and has been featured in the recent Release E-Seminar "What's New in BIOVIA Discovery Studio 2020" (the relevant section starts after about 11 minutes); it is available for replay here.
More detailed information can be found in the help pages, where you will also find a worked example in the Tutorials > Pharmacophores tools tutorials.
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