Combining Natural Language Processing with Substructure Search for efficient mining of Scientific literature. Shaillay Dogra, Ramesh Hariharan and Kalyanasundaram Subramanian Strand Life Sciences Pvt. Ltd. Background. - PowerPoint PPT Presentation
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• During the lead design/optimization phase, only the interaction between the lead and its target is investigated. – Interactions with different targets that could be
potentially undesirable are not studied.
• Undesirable interactions usually only become apparent at later stages of the discovery process - in vivo
• Run a similarity or sub-structure search against ‘target’ compounds in an ‘interactions’ database, – define ‘hit’ compounds ‘similar’ to the ‘query’ compound– check the interactions of these ‘hit’ compounds
• A network(s) of interactions for the given compound is obtained…
• Networks can be analyzed - provides a means of understanding the potential liabilities of the scaffold under consideration
"TLR-2 expression on monocytes was enhanced by macrophage colony-stimulating factor (M-CSF) and interleukin-10 (IL-10), but was reduced by transforming growth factor beta1.
Interaction Database Creation
• Database created using NLP
• Protein, genes and small molecule interactions captured
• Combining structure based searches along with an interaction database allows the in silico assessment of the potential liabilities of a lead molecule
• We have performed text-mining using Natural Language Processing (NLP). The approach uses both syntactic and semantic analysis of sentences along with inferencing.
• We have applied NLP on PubMed abstracts to create a database of interactions containing proteins, small molecules and genes
• We can perform similarity and sub-structure searches against this database to generate a network based on hits
• We have demonstrated this approach in two cases to show scaffold liabilities for hepatotoxicity