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Neuropeptide S Library

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Presentation on theme: "Neuropeptide S Library"— Presentation transcript:

1 Neuropeptide S Library
ChemDiv Inc. 2017

2 Knowledge Progression & Selection
Reference Compounds ► 2D Similarity ► 3D Pharmacophore modeling ► Expert opinion Neuropeptide S Library ~3k cmpds Thomson Integrity ChEMBL SciFinder ► Scaffold prioritization ► MedChem Filters ► scaffold hopping ► 2D topological & 3D similarity

3 Reference compounds.

4 Methodology for compound selection
All chemotypes presented in the reference library have been investigated for the common motives. The fragments, crucial for high potency have been predicted on the basement of literature review* and expert opinion. (Among this moieties are hydrophobic or aromatic fragments and HBA) Several 3D ligand-based pharmacophore hypothesis have been created in Schrödinger Maestro. The examples are presented on the picture below. Examples of reference compounds in violet. Reference compound ChemDiv E ChemDiv E * Ruzza C., Calò G., Di Maro S. et. al. Neuropeptide S receptor ligands: a patent review ( ). Expert Opin Ther Pat Mar;27(3):

5 Descriptor Distributions
Diversity 0.8 Clusters (Tanimoto, min cmpds per cluster – 5, similarity threshold 0.5) 184 Diversity in heterocycles 0.9 Singletones 753 Avr structures in clusters 14.2

6 Library statistics. Scaffold examples

7 Representative compounds from the library

8 Thank you

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