Medicinal Chemistry Informatics, SAR & Scaffold Design — Hands-on

Develop practical skills in medicinal chemistry informatics for structure–activity relationship (SAR) analysis and scaffold-based design. You will curate series data, decompose scaffolds and R-groups, build visual SAR maps and summarize simple design hypotheses that can support medicinal chemistry decision-making in discovery teams.

Medicinal Chemistry Informatics, SAR & Scaffold Design

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Session Index

Session 1 — SAR Data, Series Curation & Context Session 2 — Scaffolds, R-Groups & Series Analytics Session 3 — Visual SAR Maps & Design Hypotheses Session 4 — Mini Capstone: SAR & Scaffold Design Pack

Session 1

Fee: Rs 8800

SAR Data, Series Curation & Context

SAR basics & medicinal chemistry context (conceptual)

series and chemotype thinking potency, selectivity, developability hit-to-lead perspective (high level)

Curation of SAR tables and assay metadata

compound IDs and structure alignment assay endpoints & units (overview) basic QC of SAR datasets

Toolchain and data handling for SAR informatics

RDKit / chemistry-aware tables KNIME / Python notebooks spreadsheet-style summaries

Session 2

Fee: Rs 11800

Scaffolds, R-Groups & Series Analytics

Scaffold and framework concepts (informal view)

Murcko-style core ideas chemotype and core families series vs singleton compounds

R-group decomposition & substitution patterns

R-group tables (conceptual) substitution patterns vs potency simple series overviews

Matched molecular pair style thinking (high level)

local transformations concept property & activity deltas (idea) series-level trend spotting

Session 3

Fee: Rs 14800

Visual SAR Maps & Design Hypotheses

Visual SAR maps & series navigation views

heatmaps of potency vs substituents property–activity scatterplots simple overview dashboards

Scaffold hopping & chemotype exploration (conceptual)

core modification ideas similar scaffolds overview risk / opportunity snapshots

Formulating simple, visualization-driven design hypotheses

prioritizing R-groups & cores flagging gaps & follow-up ideas non-binding suggestion language

Session 4

Fee: Rs 18800

Mini Capstone: SAR & Scaffold Design Pack

Build curated SAR tables for a small compound series

Theory + Practical

Generate scaffold / R-group views and visual SAR maps

scaffold tree or network sketch R-group tables & plots highlight promising regions

Deliverables: SAR & scaffold design summary pack

spreadsheet / notebook snapshots 1–2 slide SAR overview PDF/HTML narrative note

PDF

Medicinal Chemistry Informatics, SAR & Scaffold Design Training | Series Analytics & Design Maps

Medicinal Chemistry Informatics, SAR & Scaffold Design — Hands-on