Chemoinformatics: Combinatorial
Chemistry & High-Throughput
Approaches
Mayank Roy Chowdhury
Assistant Professor
Department of Bioinformatics
, Introduction to Chemoinformatics & Drug
Discovery
• Chemoinformatics = integration of chemistry +
computer science for drug design.
• Combinatorial chemistry + HTS → accelerate
discovery pipeline.
• Drug discovery stages: Target → Library →
Screening → Optimization → Clinical trials
,What is Combinatorial Chemistry?
• Definition: Technique to synthesize large
numbers of related molecules in parallel.
• Goal: Explore chemical space efficiently for
potential drug leads.
• Origins: Inspired by peptide/DNA synthesis
methods.
• Applications: Drug discovery, material
sciences, agrochemicals.
, Combinatorial Chemistry Technologies
1) Solid-Phase Synthesis
• Molecules built on resin/beads.
• Easy purification (wash away impurities).
2) Solution-Phase Synthesis (SPS)
• Traditional chemistry in solution.
• More scalable, but purification harder.
3) Split-and-Mix Method
• Generate huge libraries by mixing and splitting
building blocks.
Chemistry & High-Throughput
Approaches
Mayank Roy Chowdhury
Assistant Professor
Department of Bioinformatics
, Introduction to Chemoinformatics & Drug
Discovery
• Chemoinformatics = integration of chemistry +
computer science for drug design.
• Combinatorial chemistry + HTS → accelerate
discovery pipeline.
• Drug discovery stages: Target → Library →
Screening → Optimization → Clinical trials
,What is Combinatorial Chemistry?
• Definition: Technique to synthesize large
numbers of related molecules in parallel.
• Goal: Explore chemical space efficiently for
potential drug leads.
• Origins: Inspired by peptide/DNA synthesis
methods.
• Applications: Drug discovery, material
sciences, agrochemicals.
, Combinatorial Chemistry Technologies
1) Solid-Phase Synthesis
• Molecules built on resin/beads.
• Easy purification (wash away impurities).
2) Solution-Phase Synthesis (SPS)
• Traditional chemistry in solution.
• More scalable, but purification harder.
3) Split-and-Mix Method
• Generate huge libraries by mixing and splitting
building blocks.
