MedGraph Oopal

MedGraph Oopal TM leverages advanced-physics based simulations to calculate binding free energies with high precision, facilitating faster and more accurate drug discovery and optimization. This platform employs advanced alchemical calculations to predict binding free energies, setting a new standard for precision and reliability in the field.

Utilizing in-house Free Energy Perturbation (FEP) modules, MedGraph Oopal TM supports complex system setups and delivers precise calculations crucial for drug discovery. The integration of high-end NVIDIA GPUs accelerates these processes, reducing computation time while maintaining accuracy in molecular simulations.

The FEP module is designed to ensure high accuracy from Hit Identification to Hit-to-Lead stages. By using advanced thermodynamic integration, it provides precise binding affinity predictions, supporting every stage of early drug discovery.

Key Features

• Enhanced Sampling: Hamiltonian Replica Exchange (HRE) improves conformational sampling, allowing the system to explore diverse molecular configurations.
• Integrated Techniques: Combines FEP with HRE for free energy calculations across multiple replicas, optimizing accuracy.
• Improved Accuracy: Enhanced sampling with HRE provides precise free energy estimates, valuable for complex systems with multiple energy minima.

MedGraph Oopal TM is applicable in various stages of drug discovery, including Hit Identification, Lead Identification, and Selectivity Prediction. It aids in Structure-Activity Relationship (SAR) analysis, ADME prediction, enzyme inhibition studies, and understanding mechanisms of action (MOA). The platform also excels in predicting protein-ligand binding affinities.

Medvolt's AI-powered platform accelerates pre-clinical discovery, reducing time and costs significantly while lowering failure risks. It offers high-throughput data solutions and collaborates with leading pharma and biotech companies globally, ensuring impactful and scalable solutions.