Tangible Merit with SeeSAR 13 – ‘Midas’

Mutagenesis for ligands: MedChemesis creates a series of analogs of your ligand in the binding site, applying common medicinal chemistry transformations with just a single click.
This newest addition to the dearly loved Inspirator mode of SeeSAR allows you to investigate possible ligand modifications to improve binding affinity and explore structure-activity relationships on a whole new level.
The applied popular medicinal chemistry reactions provide you with realizable results that are accessible by synthesis.

The ligand analog generation tool MedChemesis creates new ideas for compound decorations and follow-ups. Here, each step can improve your compound and its properties. You can use MedChemesis to explore the Chemical Space around your compound to screen for the best substitutions and replacements to improve the potency, LLE, or physicochemical properties. Get inspired by suggestions for intramolecular H-bonds which stabilize your ligand's active conformation, the best replacements or positions of heteroatoms in a ring system to improve the affinity, or attractive additions of functional groups to satisfy a binding site.
By exploring different routes you can gain insights on the structure-activity relationships associated with different modifications. Cherry-pick what you like the most from different paths, and assemble your sophisticated drug candidate.

MedChemisis takes a plethora of medicinal chemistry reactions into consideration to satisfy needs within the binding site. Within a flash, results are generated for your query compound, addressing the available space to place decorations in the right direction. This structure-based approach explores the whole chemical space around a given ligand and proposes tangible suggestions to you. Meanwhile, and opposite to "blackboxing", you stay in full control of the results to select the best strategy for your project.

Create gorgeous figures for publications and reports with our augmented protein surface representation.
The novel protein surface interface allows you to visualize and customize the protein and binding site surface according to your needs and personal flavor. Along the coloring of the different protein chains, you can select the color coding of your binding site and the whole protein structure. The latter can also be stylized with the protein surface cutting tool to put emphasis on a region of your choice. Along the already available SeeSAR coloring options (by depth, logP, or elements), you can individually select the color of your choice and make the surface transparent. But wait, there is more…