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Finding
patterns in your chemistry and activity or property space |
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ChemoMine
Consultancy |
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Primary
Business Address 201
Icknield Way Letchworth
Garden City Herts SG6
4TT UK |
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To
contact us: |
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Phone:
+44(0)1462 634167 Mobile:
+44(0)7931 461202 Email:darko.butina@chemomine.co.uk Web:www.chemomine.co.uk |
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What can
ChemoMine Consultancy do for you: 1. Design of representative sets and
training/test sets for QSAR analysis, using proprietary clustering algorithm 2. Estimate chemical diversity in your data
using various fingerprints and 2D based descriptors 3. Generate large number of chemical
descriptors based on atom counts, functional groups, auto generated fragments
and whole molecule descriptors like clogP and size, Vx 4. Design monomers for combinatorial library
design 5. Prioritise individual compounds or pre-made plates for
in vitro screening so that minimum number of data points yields maximum
amount of information for structure activity analysis 6. Find analogues to follow-up on the lead
compound in a very fast and efficient way 7. Detect false positives/negatives in HTS
data, as well as detect unusual patterns in experimental data 8. Build regression or classification models
for available activity or property in house or literature data 9. Use proprietary or published ADME and
toxicity models, like
HIA,
BBB,
clogP,
aqueous solubility, on your data or develop bespoke models 10. Train and advise on methodologies and tools
required to understand and develop internal capabilities for support of
chemistry and QSAR /ADMET of your own data 11. Help in development of business plan that
involve use of computing and software development in drug discovery 12. Set-up initial registration system to
connect chemical structures with biological data and allow similarity
searching 13. Software available: ·
dbclus
clustering algorithm by Darko Butina · Auto-fragmentation software · Generation of 2D based descriptors |