Quantum Pharmaceuticals is pleased to release Quantum Science Overview. The document conveys an overview Quantum’s drug discovery solutions and scientific results. The content of the report are summarized below:
I. A Novel Integrated Approach in Drug Discovery 1
II. QUANTUM free energy vs. statistical scoring functions
III. Inside Quantum Drug Discovery Studio: Molecular Modeling Concepts and Tools
IV. QDDS and Molecular Interactions in Aqueous Environments (Solvation Model).
V. Collective (non-additive) contributions to a protein-ligand complex binding free energy.
VI. Discovery of new classes of HIV integrase inhibitors.
VII. Biological Spectra Analysis: Linking Biological Activity Profiles to Molecular Toxicity.

Appendices
A. Structure of a Basic PBPK Model applied in q-ADME
B. Binding affinity calculation of known drugs tohuman serum albumin
C. Rediscovery of Blockbuster drugs with QUANTUM

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3. From Biological Spectra (multiple protein binding data) to pharmacological profiling!
4. Protein flexibilty and ligand interaction complementarity example
5. HERG binding prediction quality: q-HERG model vs. experiments