---
title: "Whitepaper: Understand drug selectivity and pocket druggability"
description: Learn how to visually compare binding sites with ensemble hotspot maps. Understand drug selectivity and pocket druggability to support better drug design.
---

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# Whitepaper: Understanding drug selectivity and pocket druggability

## Data-driven drug design with "Ensemble Hotspot Maps"

Understanding compound selectivity is vital when designing novel pharmaceuticals. The extent of on- and off-target effects, or potential polypharmacology, informs modifications to develop safe and effective drugs.

In this whitepaper we present a data-driven method which visualizes binding site comparisons across a protein family, to deeply understand selectivity and pocket druggability. 

![Whitepaper ensemble hotspot maps cover shadow](https://info.ccdc.cam.ac.uk/hs-fs/hubfs/Whitepaper%20ensemble%20hotspot%20maps%20cover%20shadow.png?width=268&name=Whitepaper%20ensemble%20hotspot%20maps%20cover%20shadow.png)

These "Ensemble Hotspot Maps" are derived from peer-reviewed, experimentally-generated data in the Cambridge Structural Database, and automated to rapidly and visually guide target validation and drug design.

In the whitepaper you will learn:

- **Use cases:** how ensemble hotspot mapping can improve your drug-design.
- **Data-driven origin:** how ensemble hotspot maps are derived, and how to access the script to run the analysis.
- **Pharma industry impacts:** how leading pharmatech **ExScientia** have implemented the approach in their workflows.
- **Research impacts:** how a University of Cambridge team used fragment hotspot mapping to understand their DNA-PKcs target (as published in *Nature*)

 

 

 

About us:

The Cambridge Crystallographic Data Centre (CCDC) are world-leading experts in structural chemistry data, software, and knowledge for materials and life sciences research and development.

We enable scientists to learn from collective structural chemistry data: public or proprietary, experimental or predicted. From big pharma to top universities, and new biotech and drug discovery start-ups, thousands of scientists globally use CCDC data and software to advance their science.

### WHITEPAPER DOWNLOAD

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