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Prediction Of Bioactivity From Chemical Structure
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Jeremy Besnard
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Presentation for the Small Molecule Bioactivity Resources At The EBI training course 2010
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Prediction Of Bioactivity From Chemical Structure
1.
Prediction of bioactivity
from chemical structure Small Molecule Bioactivity Resources At The EBI Jérémy Besnard [email_address]
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QSAR Activity
= IC50, Ki, Ratios… Molecular Descriptors Topological (shape, size) Physical & Thermodynamics Chemical feature (substructure) Activity = f (Molecular Descriptors) Statistics
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FCFP: Initial
Atom Codes
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Data Sets
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Questions?
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Statistical Methods Activity
Molecular Descriptors Training and test sets Activity = f (Molecular Descriptors) Statistics
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Molecular Weight >450
≤ 450 Polar surface area >100 0 , 10 ≤ 100 2 , 0 cLogP Acid Group 0 , 7 >4.2 ≤ 4.2 18 , 2 1 , 5 Yes No 21 Actives , 24 Inactives 2 , 10 19 , 14 19 , 7 MW: 178 PSA: 37 LogP: 3 MW: 205 PSA: 20 LogP: 3
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Questions
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Practicals Using Pipeline
Pilot Regression and Classification
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