Computational Biology
& Drug Discovery

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Two tracks, one discovery engine

Whether you're validating a binding mechanism for publication or screening a million-compound library for a lead candidate, the same rigorous simulation stack underpins both engagements — only the deliverables change.

Advanced Computational & Data Support

For structural biology, biochemistry, pharmacology, and chemical biology research groups that need heavy computational horsepower, trajectory calculations, and rigorous data analysis to validate experimental findings.

  • High-throughput computational execution — complex ligand docking, protein-protein interaction modeling, and multi-nanosecond to microsecond MD trajectories.
  • Methodology & data extraction — computational parameter setups, force field selections, and raw data arrays (RMSD, RMSF, radius of gyration, H-bonding count).
  • Publication-ready figures & visuals — ray-traced 3D protein-ligand renders, 2D interaction maps, trajectory animations, and methodology write-ups for journal submission.

Accelerated In-Silico Pipeline & Lead Optimization

For early-stage biotech startups, pharmaceutical firms, and CDMOs looking to reduce physical screening costs, optimize hit compounds, and accelerate lead identification.

  • Virtual screening funnels — filtering million-compound libraries through sequential grid docking, MD filtering, and binding energy calculations to pinpoint actionable leads.
  • In-silico ADMET & safety profiling — early identification of pharmacokinetic liabilities, metabolic stability issues, and toxicity risks prior to physical synthesis.
  • Confidentiality & IP protection — every engagement runs under strict NDA, with full client ownership of all screening data and target interactions.

Core technical capabilities

From target preparation to lead optimization, our integrated in-silico pipeline spans the complete arc of structure-based drug discovery.

01

Target Assessment & Structure Preparation

  • Homology modeling & loop refinement
  • Missing residue reconstruction
  • Protonation state assignment at physiological pH
  • Binding pocket & allosteric site identification
02

Virtual Screening & Molecular Docking

  • Structure-based (SBDD) & ligand-based (LBDD) screening
  • Flexible & rigid docking for small molecules, peptides & macrocycles
  • Enzyme, GPCR & nucleic-acid target docking
  • Protein–protein & protein–DNA/RNA docking
03

Molecular Dynamics (MD) Simulations

  • Microsecond-scale explicit & implicit solvent MD
  • Conformational stability & pocket flexibility analysis
  • Membrane protein & lipid-bilayer embedding
  • Ligand unbinding pathways & accelerated sampling
04

Binding Free Energy & Lead Optimization

  • MM/PBSA & MM/GBSA binding affinity ranking
  • Per-residue energy decomposition
  • Structure-activity relationship (SAR) guidance
  • Hit-to-lead optimization support
05

Predictive ADMET & QSAR

  • ADMET parameter prediction (absorption, metabolism, toxicity)
  • Lipinski's Rule of 5 compliance screening
  • ML-assisted QSAR modeling for potency & toxicity
  • Early liability flagging pre-synthesis

Active site explorer

Rotate a live target–ligand complex in 3D, or flip to a 2D interaction map showing key residue contacts, hydrogen bonds, and pi-stacking.

Ligand Lys745 Met793 Leu718 Phe856 Asp855 Dashed = hydrogen bond · Solid = hydrophobic contact

Structures are loaded live from the RCSB Protein Data Bank for illustration. Client deliverables use target coordinates and simulation trajectories specific to each project.

Virtual screening funnel

A staged filter that narrows a chemical library down to a shortlist worth synthesizing.

Featured software suite

Industry-standard software packages for docking, simulation, free-energy analysis, and trajectory visualization.

Featured Software Suite for Drug Discovery

PyMOL UCSF ChimeraX VMD Maestro (Schrödinger) 3D Trajectory Visualization AutoDock Vina HDOCK ClusPro Schrödinger Suite (Glide) CB-Dock2 Molecular Docking & Screening SwissADME pkCSM ProTox Custom ML Models Predictive ADMET & QSAR GROMACS AMBER NAMD Schrödinger (Desmond) Molecular Dynamics (MD) Engines MM/PBSA MM/GBSA (g_mmpbsa) gmx_MMPBSA Free Energy & Analysis Tools Featured Software Suite
Academic Deliverable
Protein-Ligand Render + Interaction Map

A ray-traced 3D protein-ligand complex paired with a 2D residue interaction schematic and RMSD/RMSF plots — ready for journal submission.

Industry Deliverable
Screening Funnel + ADMET Report

A ranked shortlist of lead candidates from the virtual screening funnel, with binding free-energy scores and predictive ADMET liability flags.

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