Structure Based Drug Design

  • Homology modeling
  • Ab-initio protein structure prediction
  • Molecular docking
  • Protein-protein docking
  • De novo design of novel compounds
  • Drug-DNA Docking
  • (MM/PBSA) binding free energy calculations
  • (MM/GBSA) binding free energy calculations
  • QM/MM-PBSA and QM/MM-GBSA binding free energy calculations,

Ligand Based Drug Design

  • Ligand- and structure-based virtual screening
  • Pharmacophore Modelling
  • Transition-state based virtual screening
  • Quantitative structure-activity relationship (QSAR) analysis
  • Artificial neural network (ANN) analysis

Molecular Dynamic Simulation

  • Molecular dynamics (MD) simulation
  • Steered MD simulation
  • Monte Carlo simulation
  • Free energy perturbation (FEP)
  • FEP simulations of transition states
  • First-principles quantum mechanical (QM) calculations
  • Hybrid QM/MM calculations, QM/MM-free energy (QM/MM-FE) calculations
  • Potential-of-mean-force (PMF) calculations

ADMET Analysis

  • Druggability analysis
  • ADME (absorption, distribution, metabolism, and excretion) profiling,
  • Toxicity prediction (to predict a variety of toxicities), Blood-brain barrier (BBB) permeability prediction.
  • Membrane permeability Prediction
  • P450 site of Metabolism Prediction