For a number of years we have been developing novel computational methodologies and algorithms for fast and reliable identification and optimization of small molecule protein ligands. Our efforts have lead to creation of a proprietary software package, allowing us to address the most challenging problems of contemporary rational drug discovery and design.

The well-tested and developed OPLS force field is uniformly used through out the software. OPLS is applied in cheminformatics, small molecule and protein minimization, chemical potential, 3D pharmacaphores and ligand docking computations. The homogeneous force field parameterization provides smooth integration of methodologies of different nature.

We offer all of the functionality of the software through our research services. Because we are in possession of all necessary source code and data structures, we are able to quickly customize the software for a particular task, and perform basic research to fill in possible technological gaps.

Key Features

Several solutions provide unique capabilities to our computational methodology:

  • Virtual ligand screening
  • Advanced cheminformatics
  • Enzyme profiling and protein target identification