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Biological activities of compounds from our Comprehensive Collection taken as key selection factors have enabled I.F. Lab researchers to construct general as well as specific targeted libraries. General Targeted Libraries are sub-sets of compounds demonstrating their biological activity towards certain targets and selected from our Comprehensive Collection by receptor- or ligand-based selection methods.
Receptor based approach has enabled us to create two General Targeted Libraries:
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Kinase Targeted Library (CDK2, GSK3, PKB, SRC (2 structures), EGFR): docking and subsequent pharmacophore filtering (27 000 compounds);
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Nuclear Receptor Targeted Library (Thyroid Hormone Receptor, Human Glucocorticoid (2 forms), Retinoic Acid Receptor): docking and filtering by 4 pharmacophore models.
Seven General Targeted Libraries have been built by means of Ligand based selection:
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Ion Channel Targeted Library (50 000 compounds): 2D Fingerprint similarity search;
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GPCR Targeted Library (49 000 compounds including peptidergic GPCRs - 3 000 compounds): 2D Fingerprint similarity search;
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Nuclear Receptor Targeted Library (36 000 compounds, 16 receptors): 2D Fingerpint similarity search;
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Protease Targeted Libraries (10 000 compounds): Trypsin-like serine proteases, matrix metalloproteases, carboxypeptidases. Composed by functional groups filtering;
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Anticancer Targeted Library (34 000 compounds, 2D Fingerpint similarity search);
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Adenosine receptor agonist/antagonist focused compound libraries (1 300 compounds): analysis of structure-activity relationships (SAR);
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Glutamate receptors targeted library (60 000 compounds, 2D Fingerprint similarity search).
Murko Algorithm Targeted Libraries
I.F. Lab offers a set of targeted libraries specifically designed and synthesized to target both aminergic GPCR receptors and peptidergic GPCR receptors. The compounds have been designed by applying the Murcko fragmentation algorithm on a large set of known GPCR-ligands. The libraries will be available on a non-exclusive basis.
Follow-up synthesis of hits can be made at reduced cost as chemistries around the presented scaffolds have already been developed.
Having thoroughly investigated synthetic methods involved, our chemists can perform not only synthesis of libraries targeted at aminergic GPCR and peptidergic GPCR receptors but also follow up in hit-to-lead R&D process as well as lead optimization.
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