Artificial Intelligence (AI)

Sygnature Discovery’s AI-engaged drug discovery and development platform provides access to cutting-edge tools for rapid idea generative design, bioinformatics, and machine learning.

Artificial Intelligence (AI) capabilities at Sygnature

In recent years, AI applications have been transformative across many areas of drug discovery, including large-scale data mining and literature analysis, generative design of new chemical structures, protein homology modelling and predictive modelling of ADMET profiles. AI fits seamlessly with all drug design decision making time frames. Examples of Sygnature Discovery’s current focus include:

• Generative AI for de novo drug design and lead optimisation on medicinal chemistry programmes. Methods such as Makya (Iktos) and REINVENT accelerate the exploration of massive chemical spaces, further guided by ML models for potency and ADMET property predictions, addressing multiparameter optimisation (MPO) as part of the DMTA cycle. We have applied GenAI to multiple H2L/LO projects for tasks such as core hopping, linker design, macrocyclisation and library design.
  • See our case study on how Generative AI designs helped realise drug discovery goals on an integrated neurology project
  • Check out our poster on GenAI inspired PolQ inhibitor design
• Machine learning implementation using current best practices to build bespoke predictive models for a wide range of properties. This offers an additional, systematic approach to the (MPO) challenge on drug discovery projects. Models can be built on internal project data, supplemented by public domain data where appropriate, and are securely accessible to project teams through our KnimeHub integration. These models support drug discovery by predicting potency and ADMET profiles, such as solubility, clearance, and BBB permeability.
• Target Identification and Validation bioinformatics platform incorporating LLMs for literature mining, gene/proteomics analysis, homology modelling and 3D binding pocket characterisation, integrating major public domain databases with commercial software and bespoke Python interfaces.
•  Our computational chemists have access to other AI tools including MedChemica for molecular matched pair analysis and OmegaFold (from OpenEye on the Orion platform used at Sygnature Discovery and AlphaFold (hosted on our in-house high performance cluster) for homology modelling.

Sygnature Discovery’s AI-driven drug discovery and development platform continues to embrace new AI developments and push the boundaries of innovation in the CRO industry.