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The important thing is not to stop questioning. Curiosity has its own reason for existing. Albert Einstein |
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Computational Chemistry  Technologies &Capabilities Computational chemistry is employed in all stages of SBIO’s drug discovery projects, from target evaluation to pre-clinical development:
During the early stages of a drug discovery project modeling of potential binding sites can assist scientists in target druggability evaluation.
Hits from NMR fragment-based screening are further developed by applying computational methods to support medicinal chemists’ progress new compound series into the hit to lead phase. Lead optimization using both structure and ligand based design is the major focus. As many oncology targets have been crystallized, X-ray structures are utilized whenever possible. When a suitable structure is not available, a homology model is built from known structures with highest sequence homology. In the final stages of a project pre-clinical development is supported with predictive modeling. A wide array of cutting edge software means the group is well equipped to do docking, pharmacophore modeling, homology modeling, similarity and fingerprint searching, filtering and clustering, predictive modeling using QSAR and machine learning methods.
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