Cheminformatics for Natural Products & Phytochemicals — Hands-on

Work end-to-end on natural products (NP) and phytochemicals with the right informatics. This hands-on module covers dereplication (formula/adduct logic, MS/MS library search) , molecular networking, NP-likeness/scaffold analysis, stereochemistry & conjugates (glycosides/terpenoids) , bioactivity annotation, and reproducible curation workflows for discovery and nutraceutical R&D.

Cheminformatics for Natural Products & Phytochemicals

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Session Index

Session 1 — NP Data, Curation & Stereochemistry Session 2 — Dereplication & Molecular Networking Session 3 — NP-Likeness, Scaffolds & Bioactivity Maps Session 4 — Mini Capstone: From Extract to Candidates

Session 1

Fee: Rs 18800

NP Data, Curation & Stereochemistry

Sources & ontologies

COCONUT, NP Atlas, ChEBI taxonomic & botanical metadata bioactivity & assay tags

Curation specifics for NPs

mixtures/extracts handling glycosides/conjugates stereocenters & macro stereochemistry

ID & normalization

SMILES/InChI for NPs tautomers/adduct notes vendor/collection mapping

Session 2

Fee: Rs 21800

Dereplication & Molecular Networking

Formula/adduct-aware dereplication

exact mass & isotopes [M+H]+ / [M−H]− heuristics library/MS/MS search

Molecular networking (GNPS-style)

spectral similarity graphs annotation levels & propagation cluster to scaffold hints

Feature → structure triage

in-silico fragments derep hit ranking reporting templates

Session 3

Fee: Rs 24800

NP-Likeness, Scaffolds & Bioactivity Maps

NP-like space & scaffolds

scaffold trees/rings NP-likeness score chemotype tagging

Bioactivity & pathway context

target/mechanism links assay harmonization polypharmacology hints

Synthesis/derivatization ideas

semi-synthetic derivatives de-glycosylation strategies IP/novelty flags (lite)

Session 4

Fee: Rs 28800

Mini Capstone: From Extract to Candidates

Build an extract → derep → network → shortlist pipeline

Theory + Practical

Reporting & deliverables

candidate list + NP-likeness network & derep report metadata pack (taxonomy/assays)

Optional next steps

semi-synthesis proposals in silico ADMET screen IP scan pointers

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Cheminformatics for Natural Products & Phytochemicals | Dereplication, Networking & NP-Likeness

Cheminformatics for Natural Products & Phytochemicals — Hands-on