Informatics

Data analysis to support new insights in medicines discovery.

We offer data analysis services to help the industry, (especially SMEs), to make decisions about how to support the development of new therapeutics.

We have a multidisciplinary team, a tailored collection of software and databases, as well as a unique set of tools developed in-house to support needs in target assessment, target & biomarker identification, virtual screening, drug assessment and drug repurposing.

Target Assessment

We help to assess and prioritise targets by collecting and analysing a wide range of information such as safety, druggability, novelty, and assay-ability. We can help you to answer the following questions:

  • Which of my targets is the best to carry forward in the discovery pipeline?
  • How exploited or novel is my target?
  • How druggable or promiscuous is my target likely to be?
  • How good is my target to do virtual screening analysis?
  • What similar targets could be good alternatives?

Our target assessment service includes searches and analysis of data about druggability, drug candidates, genome and protein expression, protein structure, protein homology, protein motifs and domains, pathways, molecular interactions, clinical data, patents and publications.

Virtual Screening

We help to identify and prioritise a set of likely active compounds for your protein of interest and assist with de novo and fragment-based drug design. We can help you to answer the following questions:

  • What compounds are likely to be active against a target of interest?
  • What compounds are we aware have been already tested for a target of interest?
  • What compounds that are readily available for synthesis are good hits for a target of interest?
  • What new chemical entities could potentially be good hits a target of interest?
  • What structural changes in a compound could increase affinity to a target of interest?
  • What are the potential targets of a drug?
  • What structural modifications in a drug might help with drug efficacy?

Our virtual screening service includes data analysis using database searchers, text mining, ligand-based methods and structure-based methods.

Drug Assessment

We help to assess bioactivity, physicochemical properties, mechanisms of action, and ADMET properties to help you understand and prioritise compounds of interest. We can help you to answer the following questions:

  • How novel is a drug of interest?
  • What are the bioactivity properties and mechanisms of action of a drug of interest?
  • What are the physicochemical properties of a drug?
  • How efficacious and safe is my drug likely to be? What are potential issues around toxicity and potential drug resistance?
  • Could my drug be used in combination with others?
  • How similar is my compound to other known drugs and drug-like compounds?

Our drug assessment service includes searches of drug candidates, molecular modelling, searches and predictions of drug properties and mechanisms of action, genomics and proteomics analysis, analysis of clinical data, text mining, review of publications, and analysis of patent data.

Target and Biomarker Identification

We help to understand and identify what targets and biomarkers are critical to the disease pathology. We can help you to answer the following questions:

  • Which proteins and biomarkers are critical to the disease pathology?
  • What novel targets and biomarkers could be explored for the development of a therapeutic?
  • What alternative targets, biomarkers and pathways could be relevant in the disease pathology?
  • What existing targets and biomarkers have been used in clinical studies?
  • What targets are my small molecules active against?

Our target and biomarker identification service includes searches and analysis of data looking at comparative genomics, genome variation, genome and proteome expression, protein structure, protein homology, protein motifs and domain, pathways, molecular interactions, biochemical reactions, target disease associations, imaging, clinical data and publications.

Drug repurposing

We help to assess existing drugs for new therapeutic purposes, uncovering new indications for approved or abandoned compounds avoiding some of the long, complex, and expensive processes in drug development. We can help you to answer the following questions:

  • What existing drugs could be repurposed for a target or disease?
  • What combination of existing drugs could be effective as a therapeutic?
  • What promising drugs failed due to the bottleneck that my technology solves?

Our drug repurposing service is delivered using the approaches described above for target identification, target assessment, virtual screening and drug assessment.

We are a multidisciplinary team of over 20 people organised into five teams (Bioinformatics, Cheminformatics, Imaging Informatics, Data Science and Software Engineering) to support our informatics services and the informatics needs of our state-of-the-art Discovery Labs, Syndicates and Virtual R&D team.

If you have a bespoke project, request or a question regarding informatics, please speak to us today and a member of our team will get back to you to understand how we can support your informatics needs.

Rafael C Jimenez
Head of Informatics

Reshaping Medicines Discovery...

It's ambitious, it's achievable

Did You Know?

AI is regarded by some top executives at large pharma as a tool to uncover not only new molecules but also new targets. The ability of deep neural networks to build ontologies from multimodal data (e.g. “omics” data) is believed to be among the most disruptive areas for AI in drug discovery, alongside data mining from unstructured data, like text (using natural language processing, NLP).

“AI for Drug Discovery, Biomarker Development and Advanced R&D Landscape Overview 2020” report.

Our Experts

Rafael C Jimenez

Rafael C Jimenez

Head of Informatics

BIO  
Dr Gemma Holliday

Dr Gemma Holliday

Lead of Cheminformatics

BIO  
Dr Hervé Barjat

Dr Hervé Barjat

Lead of Bioimaging Informatics

BIO  

Speak to Us

If you are involved with medicines discovery in the UK in any way, we can almost certainly assist you.