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QSAR & Molecular Modeling |
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Synthetic Chemistry groups further supplement lead identification and lead optimization activities. The medicinal chemists build diverse collections of new molecules, based on understanding QSAR.
Structure-Based Drug Design
The docking of a flexible ligand into a protein active site is one of the steps in the process of structure-based drug design. It helps in following :
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Analysis of binding pockets and generation of alternate conformations of side chains in the pocket |
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Flexible docking of known binders |
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Docking of several biological substrates to orphan receptors |
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High throughput docking and scoring of compounds in commercial databases. |
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Lead Discovery/Optimization
Multiple conformation generation, pharmacophore-based alignment, group change enables scientists to develop more drug-like compounds. Problems that can be caused by some groups in compound formation or during the complex formation may be predicted at an early stage, thus reducing the drug discovery costs and also saving on the time factor.
The synthetic chemists devise methods to rapidly produce milligram- to gram-level quantities of these molecules with high purity for biological testing. |
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