Recently, Schrödinger submitted cover art to accompany a forthcoming publication in Chemical Biology and Drug Design. This forthcoming cover art, as well as other recent cover illustrations, are available for download as desktop wallpaper below. Created with structures rendered by Maestro, these illustrations showcase some of the graphical capabilities of Schrödinger’s all-purpose modeling environment and make a great desktop background for any chemist’s PC or laptop.
To download the wallpapers, right-click on the appropriate screen resolution and choose “Save as.”
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Given a protein structure, SiteMap allows researchers to located and characterize ligand-binding sites. Here, active site characteristics of 2BDF are illustrated using translucent volumes. The site volume is represented at top, while hydrophilic, hydrophobic, H-bond donor, and H-bond acceptor regions are shown left to right across the bottom.
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The bound conformation of PT523, a potent anticancer drug, is shown with carbon atoms rendered in red. The top-scoring hypothesis predicted by Phase, Schrödinger’s software for ligand-based drug design, returns the ligand geometry rendered in gray, with an RMSD of only 0.78 angstroms.
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Starting from a DFG-in crystal structure of p38 MAP kinase (1A9U), Schrödinger’s Induced Fit Docking
protocol accurately reproduces the ligand pose and activation loop
structure of the DFG-out conformation (1KV1). The predicted ligand
conformation (blue) is shown superimposed upon the experimentally
determined ligand geometry from 1KV1 (orange). The complete DFG-out
complex is illustrated in the background.