QuantumBio provides
Pharmaceutical and Biotech companies with patent pending
fast Quantum Mechanical (QM) solutions for Lead
Optimization!
The pressure is on: optimize
lead compounds faster and at less cost. Whether you are
discovering leads through Virtual Screening (VS), High
Through Screening (HTS) or combining VS & HTS, Lead
Optimization involves complex, and expensive multi-step
process of refining the chemical structure of a compound to
improve its drug characteristics with the goal of producing
a preclinical drug candidate. Researchers focus on a number
of considerations in optimizing a drug candidate, some of
those characteristics are Potency, Toxicity, Metabolism and
Formulation.
QuantumBio offers the following lead optimization
capabilities for your drug discovery investment:
- Use QM based Scoring Function to predict protein-ligand binding affinities on a daily basis.
- Build computational expensive QM descriptors for QSAR & ADME/Tox Models.
- Study protein-ligand complexes containing metals.
- Predict ligand-induced NMR (Nuclear Magnetic Resonance) Chemical Shift Perturbation on protein.
- Study large biomolecules of 500 or 15,000 atoms with QM.
- Understand the Pair-Wise Energy Decomposition of protein-ligand complex interaction.
- Improve QSAR (Quantitative Structure-Activity Relationships) understanding with Quantum Chemistry Molecular Field Analysis (MFA).
- Leverage the accuracy and speed of divide & conquer linear-scaling QM.