PRinS3

Refine and model biological targets fetched from RCSB. Model your protein from sequence and alpha fold database.

Build extensive compound datasets for screening from public databases such as ChEMBL, UniProt, and the natural compound database COCONUT DB. Associate these compounds with targets from UniProtKB/Swiss-Prot, enabling seamless molecule discovery through integrated databases and target-based searches.

Utilize this deep learning-based generative chemistry application to expand the chemical landscape, generating millions of novel drug-like molecules for your research.

This structure-based application screens multiple compounds against multiple target proteins using a high-throughput virtual process, harnessing the power of cloud computing.

This state-of-the-art application simultaneously screens numerous ligands against multiple protein targets through docking, refining the selection with molecular dynamics simulations and free energy calculations. Our advanced physics-based high-throughput quantitative tool is designed to identify optimal compounds for further synthesis.

• Integrated Platform Provides Ready Solutions
• Ready Visualization of Structures and Data
• High Throughput Calculation
• At Scale – High Performance Computing
• Fully Automated Solutions
• Easy and Intuitive Interface
• In-built Cloud Computing
• Compatible with Linux, Windows and MacOS 
• Design New Drugs and Materials

Introducing an upgraded platform designed to enhance the exploration of 3D protein structures based on user-specified PDB IDs. Key features include interactive rotation, zoom, and customization options such as changing protein chain appearances and background colors. Users can also hide water and ligands, select different display styles (cartoon, ribbon, surface), and capture screenshots of their customized views for easy sharing and analysis.

• Target specific is an innovative AI-driven platform that revolutionizes drug discovery by efficiently generating novel synthetic molecules tailored to meet intricate chemical property requirements.
• Property-Based Filtering: Easily filter molecules by specific property values.
• Scaffold-Based Filtering: Filter molecules based on selected scaffolds.
• Export Scaffold Table: Export scaffold data to CSV files.
• 3D Visualization: View and compare multiple molecules in 3D.
• SMILES Format Check: Validate SMILES strings for correct formatting.

• Docking Enhancements: Visualize cluster conformations and include metal atoms for accurate metalloprotein simulations.
• MM-PBSA Customization: Manually specify parameters for precise MM-PBSA calculations.
• Molecular Dynamics (MD): Analyze system stability with RMSF, RMSD, and CoM plots, and calculate radius of gyration (Rg). Optimize simulation box size for efficiency.
• pH-Dependent Calculations: Simulate varying protonation states for more accurate results.

The FES module introduces tools to identify the lowest energy conformation, create simulation movies, and download individual simulation trajectories. Users can also customize plot analysis with selective exclusions of specific runs.

With the latest version (PRinS3®), the platform merges cutting-edge AI technology with precise molecular insights to support drug discovery, molecular modeling, and simulation tasks.