In-Silico Services

In-Silico Drug Discovery & Computational Biology Services

At EToxLab, we offer cutting-edge in-silico analysis services that accelerate drug discovery, biomolecular research, and pharmacological validation using advanced computational tools and models. Our solutions help reduce experimental costs, enhance accuracy, and shorten the development timeline for pharmaceuticals and biomolecules.

Our in-silico services include:

Drug & Molecule Analysis

• In-Silico Drug Design & Optimization
  Virtual screening and lead optimization of synthetic and natural compounds for therapeutic potential.
• Synthetic & Biomolecule Analysis
  Computational evaluation of synthetic compounds, peptides, proteins, and other biomolecules for structural and functional properties.

ADMET Profiling

• ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity)
  Predictive modeling of pharmacokinetics and toxicity to assess drug-likeness and safety profiles before clinical trials.

Molecular Docking

• Ligand–Target Interaction Studies
  Simulation of molecular interactions between ligands and biological targets to predict binding affinities and active sites.

Molecular Dynamics (MD) Simulations

• Time-Dependent Structural Behavior Analysis
  Study of atomic-level movements over time to understand stability, conformational changes, and binding mechanisms.

Network Pharmacology

• Multi-Target Drug Interaction & Pathway Mapping
  Systems-level analysis of drug-target networks to identify key nodes, interactions, and biological pathways involved in disease modulation.

Density Functional Theory (DFT) Calculations 

DFT calculations are used to study the electronic properties and reactivity of small molecules. Our quantum chemical services include:

• HOMO-LUMO analysis
• Molecular electrostatic potential (MEP) mapping
• Geometry optimization and frequency analysis
• Software used includes Gaussian, ORCA, and Spartan for accurate quantum chemical predictions.

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Why Choose Our In-Silico Services?

• High Precision – Reliable computational models validated with current databases and tools.
• Advanced Software & Tools – Utilization of industry-standard platforms like Schrödinger, AutoDock, GROMACS, SwissADME, Cytoscape, and more.
• Expert Analysis – Insights delivered by professionals with deep experience in bioinformatics, cheminformatics, and pharmacology.
• Time & Cost Efficiency – Minimize wet lab work with robust virtual screening and modeling.

Whether you are a pharmaceutical company, biotech startup, or academic researcher, EtoxLab provides a reliable partner for accelerating innovation through computational science.

Contact us today to discuss your in-silico project or request a custom proposal.

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