Similarity Searching & Chemical Space Mapping — Hands-on

Gain practical expertise in similarity searching and chemical space mapping to support hit expansion, lead hopping and library design. You will work with fingerprints, distance metrics, clustering and 2D/3D projections to understand how compounds are related, how to measure diversity and how to build focused, property balanced subsets for screening and modeling.

Similarity Searching & Chemical Space Mapping

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Session Index

Session 1

Fee: Rs 8800

Similarity Concepts & Metrics

Why similarity matters in medicinal chemistry

activity cliffs scaffold hopping analogue series

Similarity and distance measures

Tanimoto / Dice cosine / Euclidean metric vs non metric

Basic toolchain and performance aspects

RDKit similarity functions KNIME similarity nodes indexing and speed basics

Session 2

Fee: Rs 11800

Fingerprints & Similarity Searching

Choice of fingerprints for similarity

ECFP / FCFP / Morgan path / substructure keys bit length & radius

Single query and batch similarity searches

nearest neighbour lists similarity cutoffs enrichment thinking

Hit list analysis and follow up design

chemotype inspection series expansion basic SAR context

Session 3

Fee: Rs 14800

Chemical Space Visualization & Diversity

From high dimensional features to maps

PCA / MDS t-SNE / UMAP projection choices

Diversity, clustering and coverage assessment

cluster based views distance histograms representative selection

Overlaying properties and activity on maps

color by activity / class chemotype highlighting gaps and hot spots

Session 4

Fee: Rs 18800

Mini Capstone: Focused Set & Space Maps

From large library to focused, diverse subset

Theory + Practical

Apply similarity, clustering and mapping workflow

seed selection and NN pull diversity picking 2D space visualization

Deliverables: hit list, focused set and chemical space plots

CSV/SMI subsets projection coordinates reproducible notebook or workflow

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Similarity Searching & Chemical Space Mapping Training | Tanimoto, Fingerprints, Diversity & Maps

Similarity Searching & Chemical Space Mapping — Hands-on