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Ligand-Based Drug Design

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

  • Scaffold hopping and fragment replacement tools have proven very effective as a strategy to generate novel IP and ideas for back-up series or to replace a structural element associated with metabolic instability or unwanted properties.
  • Several pharmacophoric techniques and alignment methods based on ligand shape and electrostatic similarity can be used to compare different series of compounds and their structure-activity relationship (SAR) data or for virtual screening to rapidly identify novel potentially active compounds.
  • Local QSAR models (2D and 3D), Free-Wilson models, matched molecular pair analysis and machine learning using project data can all be used to predict potency against the target of interest and/or ADMET properties for new compounds. These may be used in concert to create protocols for multi-objective optimisation.
  • Conformational analysis and QM geometry optimization provides an understanding compound flexibility and its predisposition for the optimal bioactive conformation.

A knowledge-based approach for Lead Identification is a very efficient way of developing novel chemical matter using Ligand-based computational tools to design new scaffolds or molecular fragments. Our experienced teams have generated several novel lead series in this way.

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