Announcing PRinS3® V3.0 – Enhanced features!
We are thrilled to announce the release of PRinS3® V3.0, the latest version of our powerful, AI-driven software platform designed to accelerate drug discovery. With enhanced features and cutting-edge integrations, PRinS3® V3.0 is set to revolutionize how you design novel chemical libraries and perform high-throughput screening.
Here’s a glimpse of the exciting new features in PRinS3® V3.0:
Revamped Visualizer: A New Dimension in 3D Protein Visualization
PRinS3 V3.0 introduces an upgraded visualization platform for 3D protein structures. Now, you can:
- View and interact with protein structures using user-specified PDB IDs.
- Rotate, zoom, and customize protein chain appearances with options to hide water and ligands, change backgrounds, and capture screenshots of your customized views.
- Color chains, select from various display styles (e.g., cartoon, ribbon, surface), and adjust visual settings for clearer exploration.
- Select multiple small molecules and visualize them together in 3D to allow comparison and analysis of different molecules simultaneously.
SyMoG/AI: Target-Specific Molecule Generation
SyMoG/AI takes center stage with powerful, target-specific AI capabilities, including:
- 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.
- Seven pre-trained models for drug targets, with bespoke models available on request.
- AI-Driven Molecular Generation: Generate novel synthetic molecules with specific chemical properties tailored to your targets.
- Interactive GUI: Effortlessly filter and sort compounds based on physicochemical properties, streamlining the analysis and selection process.
- Scaffold-Based Clustering: Easily create and export compound libraries based on selected scaffolds, enhancing your research efficiency.
- SMILES format check feature validates the user-provided SMILES string to ensure it is correctly formatted.
X-ESS: High-Throughput Screening & Free Energy Sampling Calculations
PRinS3® V3.0 takes molecular docking, dynamics and free energy calculations to the next level:
- Free Energy of Binding: Calculate and visualize binding free energies using state-of-the-art methods.
- Molecular Dynamics (MD) & Docking:
- Metal Atom Support: Accurately simulate metalloproteins and metal-ion complexes.
- Run fast, GPU-enabled MD simulations, including time series analysis, RMSD, and pH-dependent calculations.
- Analyze system stability with RMSF, RMSD, and CoM plots, and calculate radius of gyration (Rg). Optimize simulation box size for efficiency.
- Box Shape Adjustment and Target-BasedCombination Score Ranking Optimize the simulation box shape to minimize system size. Rank compounds based on combined scoring metrics tailored to specific targets, enhancing the precision of selection.
- FES, MD and MMPBSA:
- Advanced free energy calculations and the identification of lowest energy conformation structures.
- User-Controlled Run and Enhanced Sampling: Calculation of state -of the art enhanced sampling, tempered meta dynamics based free energy of binding for finding combinations of target-ligand with higher selectivity.
- Movie Generation
Create movies of molecular dynamics simulations and free energy landscapes, enabling dynamic visualization of molecular behaviour. - FES: Download Trajectories for Individual Runs (With and Without Water)
Users can download simulation trajectories for individual runs, with options to include or exclude water molecules. - Proprietary versatile platform architecture and bespoke functionality development
- Precision: Enhanced target-specific capabilities and AI-powered molecule generation ensure more accurate chemical designs.
- Speed: Perform high-throughput screening and simulations with lightning-fast, GPU-enabled calculations.
- Efficiency: Fully automated workflows reduce the time spent on setup, allowing you to focus on meaningful research outcomes.
- Comprehensive Integration: Seamlessly integrate with a variety of databases and tools, giving you more control and flexibility in your research.
Why PRinS3® V3.0:Integrated Drug Discovery and Screening Platform
At the intersection of innovation and healthcare, PRinS3® V3.0 redefines the way we explore and design drugs. Powered by advanced AI, machine learning, and state-of-the-art molecular simulations, this is the next step in transforming drug discovery.
This version of PRinS3® V3.0 has a lot of powerful new features that elevate it as a cutting-edge tool in AI-powered drug discovery.