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From target profiling to chemical planning |
Our current services on in silico pharmacology include:
Target profiling: Given a molecule, perform an in silico target profiling againts more then 1400 protein targets. Use this service to anticipate the pharmacological profile of your hits prior to submitting them to an expensive in vitro target profiling but also to identify the putative target(s) of your hits from call-based assays.
Hit identification: Given a target or target profile, perform an in silico chemical screening agains the commercial catalogue currently containig over 8 million compounds. Use this service to obtain a priority list of compounds for purchase and screening but also to feed your targeted and focussed collections for hit generation projects.
Compound selection: Given a protein family or target portfolio of interest, use our in silico screening and profiling capacity to select compounds from commercial catalogues to enrich your corporate screening collection with molecules that fill the gaps of accessible pharmacological profiles from your existing compounds.
Chemical planning: Given a hit or lead structure, use our structure hopping by isosteric fragment transformation (SHIFT) methodology to virtually expand the chemical space around those structures and combine it with our in silico target profiling capacity to anticipate the biological space that is likely to cover. |
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