Computational Chemistry

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.


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.

Computational Chemistry Services

Target Analysis

Sygnature Discovery's 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

Discover new hits and accelerate your screening programs with our Virtual Screening services. Our in silico-based virtual high-throughput screening (vHTS) utilises advanced techniques such as structure-based and ligand-based screening to identify compounds with high potential for activity.


Structure Based Drug Design

Discover how Structure Based Drug Design is revolutionising the field of drug discovery. Learn how Sygnature Discovery and Peak Proteins collaborate to generate protein constructs, obtain crystallography data, and drive structure-based optimisation. Explore advanced computational tools, ligand optimisation techniques, and state-of-the-art assessment methods to enhance compound design. Join our quest for innovation as we work with leading experts to improve accuracy in protein-ligand binding free energy estimates.


Ligand-Based Drug Design

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


Compound Library Design

Discover accelerated SAR exploration and lead optimisation through our High Throughput Chemistry lab. We offer curated compound libraries with in silico methods for virtual screening, targeted arrays for project-specific screening, and novel cores for scaffold hopping. Our expertise in computational chemistry ensures the best starting points for in vitro or in silico screening. Uncover diverse chemical spaces and high-quality chemical matter with our Leadfinder HTS library and optimized fragment library. Find new hits with...


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

Sygnature Discovery's advanced Computer Science and Informatic services infrastructure enables global customers to stay updated on their projects effortlessly.


Dotmatics Support

Unlock Data Potential with Dotmatics Support from Sygnature Discovery. Expert data management, integrated platforms, and unwavering support.


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