Cheminformatics overview

>> YOUR LINK HERE: ___ http://youtube.com/watch?v=k1NVdTRpYOM

This is an overview of the cheminformatics capabilities available in the Datagrok platform. During the interactive sessions, we will do the following: • • import molecules in the SMILES format • • take a closer look at the molecule-specific info panels, including 3D structure, SDF, toxicity prediction, drug likeness, ChEMBL substructure and similarity, identifier conversion, PubChem integration, predictive models, as well as usuing community-produced scripts as context info panels • • sketch new molecules • • retrieve molecules by name, or by other identifiers • • perform in-memory substructure search • • perform similarity and diversity analyses using different metrics and fingerprints • • calculate descriptors • • perform R-Group analysis • • visualize molecules on a scatter plot, bar chart, grid, form, and tile viewer • • learn how to write RDKit-based Python scripts that take molecules as inputs • • search for substructures in a database powered by a chemical cartridge • • reproduce above-mentioned steps by applying recorded macros • 00:00 Introduction • 01:19 Importing SMILES Rendering Molecules • 03:01 Molecule-Specific Info Panels • 06:20 Community-Produced Scripts • 09:27 Sketching Molecules • 11:07 Substructure Search • 12:16 Descriptors • 13:44 Converting Molecule Identifiers • 15:36 Similarity / Diversity Search • 17:09 R-Group Analysis • 18:10 Visualizing Molecules on Viewers • 19:37 Developing Scripts and Functions • 22:24 Searching the ChEMBL Database • Learn more: • https://datagrok.ai/help/domains/chem... • • Molecular similarity and diversity

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