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.

Free Energy Perturbation Platform

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.

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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.

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High End GPUs

Accelerate drug discovery with GPU-powered FEP. Leveraging NVIDIA T4 GPUs, we reduce computation time while ensuring precise molecular simulations.

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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.

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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

FEP InterfaceFEP Interface

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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Why Medvolt

Accelerate Discovery

Medvolt's AI-powered platform cuts pre-clinical discovery time by 3x, reduces costs by 15x and lowers failure risk by 25%. Enhance your R&D efficiency with our in silico tools.

High-Throughput Data

Enrich your research with Medvolt's proprietary, gold-standard, high-throughput proprietary datasets. Our AI and NLP solutions deliver speed, precision and scalability.

Expert Collaboration

Our experienced, tech-driven team collaborates globally with leading pharma and biotech companies, ensuring impactful, scalable solutions.