At Cheminfochem Solutions we use industry standard structure and ligand based deign tools. Schrodinger's tools are used for structure based drug design. Our range of SBDD services include.
We use state-of-art SBDD tools for guiding Medicinal chemistry projects during Hit Identification and Lead optimization stage. Schrodinger's SBDD tools form part of our arsenal to perform high precision calculations.
Compounds which share identical binding site show shape and electrostatic similarity. This similarity can be identified using overlay of 3D conformaitons of ligands. Whilst shape similarity is calculated based on volumetric overlap of atom centered Gaussians, electrostatic similarity is calculated based on similarity of electrostatic potentials. We use a range of tools for identification of 3D similarity.
Structure activity relatioship between ligands can be explained based on difference in electrostatic potential surface. Although this is a well-known concept, calculation of electrostatic charges at QM precision is a non-trivial problem. We use state-of-art tools e.g. Jaguar, GAMESS and opensourced AI tools for calculation of atomic charges and potential.
Medicinal chemistry is pushing the boundaries of known chemical space to identify novel potent compounds. Identifying novel compound conformations require high precision calculations. At CheminfoSolutions we have expertise in performing such calculations and guide medicinal chemistry [Ref].
With recent advances in free energy calculation methods such methods are routinely performed to calculate free energy difference of compounds based on subsitiutions. At CheminfoSolutions we perform such calculations to help guide medicinal chemistry.