Download our free whitepapers and learn more about scientific challenges that could be solved using our tools and methodology. 

Each whitepaper provides details of the methods, results and discussion applying cheminformatics approaches to a range of challenges in drug discovery and development.

  

Understanding drug selectivity and pocket druggability with Ensemble Hotspot Maps

Ensemble hotspot map example from the CCDC whitepaper

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.

You will learn:

  • Data-driven origin: how the maps are derived
  • Use cases: how ensemble hotspot mapping can improve your drug design
  • Impacts: how leading pharmatech company ExScientia and a recent Nature publication used this approach

Download here.

Solid Form Informatics For Pharmaceuticals and Fine Chemicals

CSD-Materials

 

In the development of pharmaceuticals, agrochemicals and molecular materials it is important to fully understand the solid form - including an understanding of risks such as polymorphism, stability, solubility and more. This whitepaper applies the Healthcheck methodology, to fully understand solid form materials using informatics.

You will learn:

  • The potential harm that can occur because of unaddressed gaps in your solid form knowledge.
  • How to manage these risks and improve stability.
  • Why and how to implement the Healthcheck methodology on your solid form development.

Download here

CSD-CrossMiner: a versatile pharmacophore query tool for successful modern drug discovery

CSD-Discovery

The CSD-CrossMiner is a highly versatile pharmacophore-based tool that can be used to extract knowledge from structural data. Here it is applied to retrospectively study a Novartis drug, and ask if cross-target effects could have been predicted sooner.

You will learn:

  • How to mine for patterns in protein and small-molecule structures
  • How to find new chemistries - via bioisosteric replacements or scaffold-hopping
  • How to create tailored scripts to answer specific research questions

 

Download here.

Ultra-large GOLD docking on cloud resources

CSD-Discovery

In this whitepaper we show how GOLD docking software can be used to perform virtual screening studies at ultra-high-throughput scale at a low costs using commercially available cloud solutions.

You will learn:

  • How to run ultra-large GOLD docking projects on standard cloud computing environments.
  • The methods and cloud environment used to perform the virtual screen.
  • The time and cost of the 126 million ligand screen performed in this work.

Download here.

Matwall: from crystal structures to patients

CSD-Materials

 

The Matwall is a framework that connects materials properties, process development and tech transfer for commercial production, to ensure understanding of the solid form is carried through the drug development process. Here we show how to create and use a Matwall to share knowledge during drug development.

You will learn:

  • How to build and use a Matwall to share knowledge in your team
  • How it guides drug development, enabling effective risk identification and management;
  • How each layer of the Matwall corresponds to the different stages of the development process.

Download here.

Advancing MOFs R&D with Materials Informatics

Metal Organic Framework structure

Metal–organic frameworks, MOFs, pose unique challenges to scientists. As this field continues to grow, materials informatics is increasingly used to focus efforts and generate predictions.

In this quick PDF guide you will learn:

  • Challenges: the unique difficulties working with MOFs and MOF structural data
  • Strategies: how informatics can be applied in developing and utilising MOFs
  • Case studies: two examples from the literature are summarised

Download here.