MedGraph Oopal TM
FEP - Harness the power of advanced-physics based methods through proprietary technology for free energy simulations
Using advanced-physics based simulations, we calculate binding free energies with high precision, driving faster and more accurate drug discovery and optimization.
Best In Class
Advanced alchemical calculations for accurate binding free energy predictions. Our cutting-edge FEP methods set the standard for precision, ensuring reliability in drug discovery.
First In Class
Accurate binding energy predictions with in-house FEP modules. Our seamless platform supports complex system setups and delivers precise FEP calculations for drug discovery.
High End GPUs
Accelerate drug discovery with GPU-powered FEP. Leveraging NVIDIA T4 GPUs, we reduce computation time while ensuring precise molecular simulations.
Highly Accurate
Our FEP module ensures high accuracy from Hit Identification to Hit-to-Lead. Using advanced thermodynamic integration, we provide precise binding affinity predictions, supporting every stage of early drug discovery.
Hit ID & Hit-to-Lead with MedGraph Oopal TM - FEP
Enhance Drug Discovery with FEP-TI for Accurate Free Energy Calculations
- Integrated Approach: Combining Free Energy Perturbation (FEP) with Thermodynamic Integration (TI) for highly precise free energy estimations
- Stepwise Process: Utilizes alchemical transformations and small, calculated perturbations to guide molecular systems, ensuring precise and accurate free energy measurements
- Enhanced Accuracy: Optimized for systems with varying structural conformations, our approach delivers precise insights into binding affinities and facilitates absolute binding free energy calculations
- In-Depth Insights: FEP-TI provides a thorough understanding of molecular thermodynamics, aiding in optimized drug design
Lead Optimization with MedGraph Oopal TM - FEP
Enhanced Sampling
Hamiltonian Replica Exchange (HRE) enhances conformational sampling by running multiple system replicas at different energy levels. This approach improves the exploration of energy landscapes, helping the system access diverse molecular configurations.
Integrated Techniques
FEP-HRE combines the incremental perturbation of Free Energy Perturbation (FEP) with the replica exchange process of HRE. This integration allows free energy calculations to be performed across multiple replicas, optimizing accuracy.
Improved Accuracy
By enhancing sampling with HRE, FEP-HRE provides more precise free energy estimates. This is especially valuable for complex systems with multiple energy minima, ensuring reliable data for lead optimization in drug discovery.
Our Advanced Platform
Discover our platform’s capabilities with advanced features that drive efficiency in Hit ID, Hit-to-Lead and Lead Optimization for accelerating drug discovery
Applications of MedGraph Oopal TM - FEP
Hit Identification
Precise prediction of binding affinities to identify high-potential compounds for accelerated drug discovery.
Lead Identification
Identify optimal lead compounds by calculating binding free energies and predicting potency.
Selectivity Prediction
Predict binding selectivity for target proteins versus off-targets.
SAR
Analysis
Structure-Activity Relationship (SAR) helps you understand how structural changes affect binding affinity and activity.
ADME Prediction
Predict pharmacokinetic properties and optimize drug design.
Enzyme Inhibition Studies
Understand enzyme inhibition mechanisms and design more effective inhibitors.
Mechanism of Action (MOA) Studies
Elucidate the molecular mechanisms of drug action and resistance.
Protein-Ligand Binding Affinity Prediction
Accurately predict binding affinities for protein-ligand complexes.
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