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Computational Sciences and Informatics

Our expert Computer-Aided Drug Design (CADD) team can help accelerate your drug discovery journey towards the clinic by designing novel compounds that solve outstanding problems at every stage of the discovery process.

Sygnature’s Computational Sciences and Informatics department can draw on decades of experience and encompasses scientists with different backgrounds in molecular modelling, data mining, cheminformatics and bioinformatics. We creatively apply a wide range of structure-based and ligand-based techniques, virtual screening, and ADMET prediction tools to respond to project needs.

  • Our computational scientists closely collaborate with medicinal chemists, bioscientists and DMPK scientists at Sygnature and with the client’s scientific team to solve project challenges and reduce project timelines.
  • We support drug discovery projects during target analysis, hit identification, hit-to-lead and lead optimisation and also offer computational chemistry support as a stand-alone service.
  • Our informatics team ensures that data generated both in-house and externally is securely accessible to clients, collaborators and the team at Sygnature to enable timely decision making in every step of the project.

In a recent publication, Steve St-Gallay, Principal Scientist, and Colin Sambrook-Smith, Director of Computational Sciences and Informatics, describe how computer-aided drug design helps our clients to improve the quality of compounds synthesised thus reducing the timelines of drug discovery projects. The authors state “impact on medicinal chemistry is vital to demonstrating the value of computational chemistry” and they reveal how this is successfully and effectively achieved at Sygnature in an environment that promotes partnership between computational and medicinal chemists.


At Sygnature, we use a synergistic combination of commercial, freely available and proprietary software to advance programs through the whole discovery phase.

Our software includes: ICM-Pro from Molsoft, OpenEye applications, Spartan, PyMOL, ChemAxon, Vortex, Data Warrior, MedChemica tools, Free-Wilson tool, GPCR analysis tool, KNIME, Squonk, Python, R, Open Babel, Jalview.


Our lightweight hardware infrastructure is extendable on demand to meet the specific requirements of a client’s project.

  • Multiple high-end processor PCs with 3D glasses for structure visualisation and routine computational work.
  • Two 24 core Hewlett Packard Proliant servers for short calculations.
  • Amazon Web Services to run virtual high-throughput screening projects for clients in a fast and secure way.
  • We have implemented  Molecular Rift, a virtual reality tool for drug designers developed by AstraZeneca scientists, to dive into the protein world.

Get in Touch

For more details on how we can provide innovative support to your project please use this contact form.

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Computational Sciences and Informatics Services

Structure-Based Drug Design

The three-dimensional structure of a target protein, especially with bound ligand, is a valuable source of information to guide drug discovery.


Virtual Screening

In silico-based virtual high-throughput screening (vHTS) offers an alternative, complementary and cost-effective approach to hit identification.


Target Analysis

Sygnature scientists are able to apply a range of computational techniques to help you gain a deep understanding of your target and to complement any biological validation.


Ligand-Based Drug Design

In the absence of reliable protein structural information, Sygnature is equipped to apply a range of ligand-based tools to advance the drug discovery process at different stages.


Library Design

The judicious design of libraries that can be synthesised rapidly in our High Throughput Chemistry lab can accelerate SAR exploration at various stages of the discovery process and help find breakthrough structures in lead optimisation.


ADMET Prediction

ADMET prediction techniques can be particularly useful during the lead optimization phase to help fix any persistent ADMET liability in a lead series.



We believe sharing results and data is a key component for the success of our projects as it helps to stimulate discussion, tackle problems and enable our client teams to make timely decisions.


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