Industrial Research Services

We provide end-to-end, computation-driven research support that moves ideas from hypothesis to decision-ready results. Our pipelines unite AI-assisted library triage, e-pharmacophore modeling, receptor-flexible docking, virtual screening of ultra-large ligand libraries, and short MD/free-energy refinement to explore chemical space efficiently and prioritize synthesis-ready hits. Throughout, we apply early ADME/Tox and hERG risk screening to reduce late-stage attrition while preserving chemotype diversity.

Engagements are tailored to your target class (enzymes, GPCRs, ion channels, PPIs, nucleic acids) and your stage of work—from hit finding to lead optimization. Typical deliverables include curated libraries, ranked hit lists with interaction rationales, cheminformatics dashboards, MD-based mechanism insights, and reproducible reports/notebooks suitable for regulatory or grant submissions. We operate under strict confidentiality and IP-friendly terms to support both academic and industry partners.

Typical service areas (implementation upon request): Virtual Drug Screening of Molecule Libraries; ADME/Tox Predictions; Drug/Receptor Interactions; Molecular Docking; Protein-Protein Docking; Molecular Dynamics (MD) Simulations; Protein Modeling and Engineering; High-Throughput Virtual Screening (HTVS); Binding Affinity Predictions; 3D and 4D QSAR; Ligand-Based Drug Design; Structure-Based Drug Design; De Novo Drug Design; Ligand and Protein Preparation; Ligand/RNA and Ligand/DNA Interaction Analyses.