Discovering novel drug seeds
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
Fast, reproducible and scalable, the virtual screening experiments are unconstrained by the limitations of their in vitro counterparts.
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.
