Hit optimization

Modifying fragments before attempting to optimize them can be worthwhile. Minor modifications of the hit structure that result in stronger protein-hgand interactions create a better starting point for lead generation and more freedom in subsequent optimization work that inevitably leads to increases in molecular size and complexity [62,64]. 

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Comp. E-screening Hit optimization None None ligand Yes No No... 

III. HIT OPTIMIZATION consists of analog design organic synthesis (EOS) rule... 

When the technical pre-requisites for its application in the high-throughput mode are fulfilled, one may consider using protein crystallography as the main FBS technique. Since crystallographic information is usually deemed essential for the subsequent hit optimization phase, using X-ray analysis right away for hit detection can save time... 

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