CIMAP Bioinformatics Facility

The bioinformatics lab is fully equipped computational screening facility offering following services

• Calculation of various physico-chemical properties based on chemical structures (2D/3D/SMILES)
• Predictive Oral bioavailability evaluation through Lipinski’s Rule of Five
• Predictive ADME screening for bioavailability evaluation (Pharmacokinetic parameters- Absorption, Distribution, Metabolism, Excretion) )
• Predictive Toxicology (long term/high doses toxicity risk assessment)
• Database pre-screening to know multiple bioactivity nature of untested compounds prior to in vitro evaluation.
• Virtual screening for analogs/derivatives identification through SMILES based structure similarity search with external databases.
• Development of 2D & 3D quantitative structure-activity relationship (QSAR) models for bioactivity prediction.
• Predictive molecular interaction studies through Molecular Docking for binding affinity evaluation, binding site amino acid residues detection and identification of H-bonds.
• Metabolites prediction based on CYPs metabolic interactions.
• Prediction of LC MS-MS spectra of metabolites/small molecules.
• Bioinformatics studies on biological sequences(Genome, Transcriptome, Proteome data).
• Submit Small molecules/Aroma compounds/Essential oil constituents/GC-MS-MS spectra profile/bioactivity(in-vitro) to in-house (CSIR-CIMAP, Lucknow) digital repository.

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