Chemical Databases, Identifiers & Normalization — Hands-on

Build practical skills in working with chemical databases and identifiers. Starting from public sources such as PubChem and ChEMBL, you will learn how to retrieve, merge, de-duplicate and normalize compounds, assign stable identifiers and create registration-ready libraries for QSAR, ADMET and screening workflows.

Chemical Databases, Identifiers & Normalization

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Session Index

Session 1 — Chemical Databases Landscape & Schemas Session 2 — Querying & Integrating Public Repositories Session 3 — Registration, IDs & Normalization Rules Session 4 — Mini Capstone: Clean, Linked Compound Set

Session 1

Fee: Rs 8800

Chemical Databases Landscape & Schemas

Major chemistry resources and use cases

PubChem / ChEMBL / ChEBI vendor libraries in-house databases

Data models, entities and relationships

compound vs salt vs batch assay and activity tables metadata fields

Toolchain and basic access

web UI and REST APIs Python clients simple SQL views

Session 2

Fee: Rs 11800

Querying & Integrating Public Repositories

Search strategies and filters

substructure / similarity property filters activity based queries

Bulk download and parsing workflows

SDF / CSV exports compression and chunks incremental updates

Merging multi-source compound sets

ID mappings schema alignment basic FAIR checks

Session 3

Fee: Rs 14800

Registration, IDs & Normalization Rules

Internal identifiers and primary keys

compound IDs salt / batch IDs link to external IDs

Normalization and de-duplication logic

parent / child relationships salt stripping duplicate detection

Audit trails and change tracking

versioned records registration logs simple QC reports

Session 4

Fee: Rs 18800

Mini Capstone: Clean, Linked Compound Set

Create a small registration-ready compound collection

Theory + Practical

Apply merge, normalization and ID assignment workflow

multi source merge duplicate removal external cross references

Deliverables: normalized table, mapping file and short QC summary

CSV tables ID mapping file notebook or script

PDF

Chemical Databases, Identifiers & Normalization Training | PubChem, ChEMBL, FAIR Chemistry

Chemical Databases, Identifiers & Normalization — Hands-on