Show results for
  • Sygnature
  • News
  • Drug Discovery
  • Therapeutic Areas
  • Events
  • Vacancies

Computer Aided Drug Design

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

Sygnature’s Computer aided drug design 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 analysishit identificationhit-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 publication, Colin Sambrook-Smith et al, 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.

Computer Aided Drug Design


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, SILCSbio,  SpartanPyMOLChemAxonVortex, Data Warrior, Free-Wilson tool, KNIMESquonk, Python, R, Open Babel, Jalview.


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

Computer Aided Drug Design Services

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.


Virtual Screening

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


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.


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 Software

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


Computer Science and Informatics

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.


Latest News

View All

Five Arrows invests in Sygnature Discovery

Sygnature Discovery expands into early CMC development

Sygnature Discovery expands US presence with Bay…

Three of UK’s top drug discovery CROs…