COMPUTATIONAL CHEMISTRY

In Silico Solutions

DOCKING

Computer simulation and evaluation of a ligand binding poses and binding modes.

 

SAVE LAB TIME

Extract information on the interaction between your target and its ligands without chemical synthesis and protein purification.

DETECT THE INDETECTABLE

The computer simulation is able to offer insights that no experiment can offer, especially when considering weak ligand-protein interaction or potential optimizations highly dependent on the position of the ligand and target in 3D. 

VIRTUAL SCREENING

Systematic docking of thousands of compound structures on a target in silico to pre-select which candidates to synthesize and test in the lab.

 

BE SAFE AND BE BOLD

Take full advantage of our curated compound libraries in their virtual form. Screen ligands that would be prohibitively difficult to procure or synthesize. 

FAST SCREEN

Screen tens of thousands compounds in a fraction of the time an in vitro screen would take.

STRUCTURE BASED DRUG DESIGN

Leveraging the full potential of virtual screening, chemoinformatics and NMR to determine the optimal 3D structure for the perfect hit.

 

PHARMACOPHORE IDENTIFICATION

Crucial ligand-target interactions are revealed by the analysis of selected poses of the best virtual screening candidates inside the binding pocket.

STEPWISE OPTIMIZATION

Potential and weak ligand-target interactions are optimized by rational addition and removal of atoms or fragments. 

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