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, Free-Wilson models and matched molecular pair analysis based on project data can be used to predict potency to the target of interest or ADMET properties for new compounds.
- 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.