Our Services

Build robust Quantitative Structure–Activity Relationship models to predict biological activity, toxicity, and physicochemical properties of novel compounds.

• 2D/3D descriptor computation & feature selection
• ML/DL model development (RF, SVM, GNN)
• Model validation (cross-validation, AD analysis)
• Virtual screening & hit prioritisation

Accurately predict binding poses and affinities of small molecules, peptides, and fragments against protein and nucleic-acid targets.

• Rigid & induced-fit docking workflows
• High-throughput virtual screening
• Protein preparation & binding site prediction
• Detailed interaction analysis & visualisation

Simulate biomolecular systems over time to capture conformational dynamics, stability, and drug–target interaction mechanisms with atomic resolution.

• MD simulations (GROMACS, AMBER, NAMD)
• Enhanced sampling (metadynamics, REST2)
• MM-PBSA / MM-GBSA binding free energy
• Trajectory analysis, RMSD, PCA, DCCM

Comprehensive genomic and proteomic data analysis pipelines — from raw sequencing reads to biological insights and actionable targets.

• NGS data processing (WGS, RNA-seq, ChIP-seq)
• Differential expression & pathway enrichment
• Proteome profiling & protein–protein interaction
• Variant annotation & functional prediction

Decode polypharmacological interactions through network-based approaches, revealing multi-target mechanisms and drug repurposing opportunities.

• Drug–target interaction network construction
• Target identification & validation
• Disease–gene–drug network analysis
• Drug repurposing & combination prediction

Predict and optimise the absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles of drug candidates early in the pipeline.

• Lipinski, Veber & drug-likeness filters
• BBB penetration, hERG, CYP prediction
• Toxicity end-point modelling
• Lead optimisation recommendations