Compound Library Design

Sygnature Discovery has meticulously curated an 8-million-compound in silico library, optimised for high-throughput virtual screening. In building this library, we strictly employed physicochemical property filters and eliminated compounds with unsuitable functionalities sourced from commercial databases. Our strategic assembly of compound libraries ensures swift synthesis in our High Throughput Chemistry lab. This accelerates Structure-Activity Relationship (SAR) investigations during multiple discovery phases, paving the way for innovative structures in lead optimisation.

Methods for Compound Library Design

By employing in silico methods, we design focused arrays of compounds for parallel synthesis. Additionally, with curated sets of available reagents, we enumerate compounds accessible through current chemistry, followed by prioritising compounds for synthesis through:

  • Clustering
  • Filtering based on desired properties
  • Docking sores
  • Pharmacophore fit

Compound libraries can also be designed for targeted coverage of intellectual property space.

We use diverse computational techniques to curate and optimise compound libraries. This provides an ideal starting point for your in vitro or in silico screening and enhances hit discovery.

Our Capabilities

  • For a more targeted compound library design, we offer specialised project-specific libraries for in vitro or in silico screening. These libraries feature enriched chemotypes with potential activity against specific target classes, as well as compounds possessing desired properties and functionalities.
  • Sygnature Discovery’s significant contribution to the European Lead Factory (ELF) has produced a library of novel cores, synthesized in-house. These cores provide distinct and synthetically feasible starting points for virtual screening or scaffold hopping.
  • We crafted the Leadfinder HTS library to encompass a broad, lead-like chemical realm, incorporating stringent physicochemical and structural filters for top-tier, developable chemical compounds.
  • We employ physicochemical property filters, fingerprint clustering and diversity analysis to curate and enhance our proprietary fragment library, increasing its quality for fragment-based drug discovery.
  • Computational chemistry aids in analysing in vitro screening results for hit finding, identifying promising series for progression through clustering and profiling.

Latest News

View All

Enhancing Molecular Design Services: Sygnature Discovery Adopts…

Sygnature Discovery announces collaboration with software firm…