Ligand Design and Discovery

We provide comprehensive molecular modeling solutions tailored specifically for ligand design with cutting-edge tools at our disposal.

With specialized expertise in GPCRs (G protein-coupled receptors) and other membrane proteins, our services encompass:

  • De Novo Design: designing novel ligand structures from scratch, leveraging advanced computational algorithms and structural insights to design molecules tailored to specific targets and biological requirements.
  • Ligand Specificity and Activity Enhancement: Through iterative computational optimization, we refine ligand specificity and activity, fine-tuning molecular structures to maximize desired interactions and minimize off-target effects.

Virtual Screening Capabilities:

With a diverse set of techniques, we conduct virtual screens to efficiently identify promising ligand candidates. Our methodologies include:

  • Docking-Based Virtual Screens and Rescoring/Hit Analysis: Employing molecular docking simulations, we perform large-scale virtual screens to predict ligand binding poses and energetics. Subsequent rescoring and hit analysis refine candidate selection, prioritizing molecules with the highest potential for further development.
  • Pharmacophore Models: Leveraging pharmacophore-based virtual screening, we elucidate key molecular features essential for ligand binding and design. By aligning ligand conformations with pharmacophore constraints, we expedite the identification of structurally diverse compounds with favorable binding characteristics.

Our comprehensive suite of ligand design and discovery services integrates cutting-edge computational methodologies with domain-specific expertise, empowering researchers and organizations to accelerate drug discovery efforts and unlock new therapeutic opportunities.