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Computational Chemistry
ChemOvation utilises computational chemistry extensively
in the drug design process in the form of:
Our capabilities are centered on Silicon Graphics
V10 workstations running the Tripos suite of software, MacroModel
and Jaguar.
Hit to lead library design and construction
can be rapidly realised using virtual screening techniques and diversity
analysis. This approach also employs computational property algorithms
for the assignment of Caco-2, MDCK and blood brain barrier physicochemical
parameters.
Lead optimisation is also facilitated by the
use of our tailored set of computational methods for example 3D
pharmacophore mapping and New Lead. Homology modelling is a particular
strength of ChemOvation and our computational chemists have used
the approach to great success.
Overall ChemOvation provides a comprehensive
package of computational tools and skills to address your design
needs.
Medicinal
Chemistry
Medicinal Chemistry is a core skill base within
ChemOvation that ensures both the pharmacodynamic and pharmacokinetic
characteristics of candidates are considered through all stages
of the drug discovery process. This use of modern drug discovery
methods by our medicinal chemistry team ensures the rapid and efficient
identification of quality drug candidates.
Our Medicinal Chemists have the experience and
skills to guide your compounds from the initial selection of hits
through to optimised pre-clinical candidates.
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