COMPUTER AIDED DRUG DESIGN SERVICES AND COLLABORATIONS
Quantum is a industry leading computational technology platform
designed to enhance many stages of drug discovery workflows, such as target identification, drug
hit identification, lead identification and lead optimization. Quantum was
developed with a new paradigm in molecular modeling – applying quantum and
molecular physics instead of statistical scoring-function-like and QSAR-like
methods.
Key Quantum Benefits:
- Outstanding precision of molecular modeling and calculations
- Unrivaled ability to discover novel classes of inhibitors
Applications in Computer Aided Drug Design:
The Quantum drug discovery technology platform was developed to enhance several stages of drug discovery.
-For target identification and target validation Quantum provides insight into a macromolecule’s conformational changes, protein-protein interactions, protein pKa values, alterations of a protein's activity caused by mutations, and other proteomics solutions.
-In the hit Identification stage, Quantum provides compound libraries virtual screening and de novo drug design. Due to the pure physics basis of Quantum's Computer Aided Drug Design technology,Quantum can provide a revolutionary level of accuracy of prediction comparable with the accuracy of in-vitro tests. Unlike the widespread Quantitative Structure-Activity Relationship ( QSAR ) programs and other statistical approaches and so called scoring functions Quantum does not use training sets. It reproduces the true physical picture of molecular interactions. Together with the outstanding accuracy of molecular simulations, it gives a previously unheard of opportunity to identify or design strong inhibitors of absolutely novel chemical classes and work with new protein structures.
-Quantum prediction of biochemical properties allows us to profile compound libraries and predict aqueous and DMSO solubility, LogP, pKa, drug-likeness etc. Quantum computational chemistry is also different from competing approaches, because it also does not use statistical data for its calculations but uses molecular modeling. The main advantage of this is the high level of accuracy even for innovative compounds, an achievement impossible for current approaches.
-The truly unique Quantum Lead Selectivity explores compound selectivity by screening compounds against the world’s largest panel of proteins, consisting of several thousand structures with a variety of types of binding sites. It is currently the only in-silico solution satisfying the great demand for compound profiling assays and drug candidate selectivity studies.
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