- Fully automated novel drug designing platform with state-of-the-art free energy of binding calculator
- Provision for uploading 2D & 3D SDF file for ligands. The SDF files could contain multiple ligands in one file in 2D or 3D coordinates.
- Auto-generation of multiple ligands into 3D PDB files with a pre-defined naming convention
- Process flow includes docking, molecular dynamics (MD) and free energy calculations, all high throughput and parallel
- Efficient scoring algorithms for screening at each stages.
- Choose Protein, Nucleic Acid and Peptides as target and small molecules, peptides, peptoids as ligand
- High throughput calculations for Target and Ligands; screen multiple targets and ligands in parallel
- Fast MD Engine (supported by GROMACS) for biomolecules is integrated
- Meta-dynamics for free energy of binding predictions for higher selectivity of the ligands toward the targets
- Interactive GUI for visualization of structure, interacting residues and ligand; ready plots for energy, H-bond, free energy and scoring
- Get full control of the calculations through advanced parameter sections, otherwise highly tested default values are incorporated
- Run calculations in local machine, in-house server, HPC, and on public cloud directly from the interface
- All post processing is done at server side and users get access to all the raw data for any additional analysis, visualization and post processing
- Standard Force fields are integrated, ligand force fields can be generated from the interface using well tested opensource algorithms
- Customized force fields in bulk numbers can be obtained from prescience team on-demand