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Advanced Molecular Design

Structure-based 3D Molecular Design

  • ligandscout screen shotAutomatic interpretation of PDB ligands using geometry, dictionaries and rules
  • State-of-the-art user interface with advanced 3D graphics and undo-function
  • 2D view and hierarchical view directly linked to 3D interface
  • Fast alignment of molecules in their bio-active conformation to other molecules and 3D pharmacophores from several ligands and/or pharmacophores, shared feature pharmacophores can be derived to understand and model the relevant mode of action
  • Advanced handling of co-factors, ions, water molecules and covalently bound ligand
  • Extensive parameter control for more experienced users
  • Advanced PDB ligand perception and easy manual correction while modeling in the active site
  • Ability to treat co-factors and water molecules as part of the ligand or part of the macromolecule
  • Intuitive pharmacophore-based alignment of molecules
  • Support for most common file formats
  • Sophisticated file and repository management of edited and stored binding sites, molecules and pharmacophores
  • Smart enumeration of tautomers

Accurate and Fast Virtual Screening

  • High performance accurate virtual screening with automated analysis of screening performance using ROC curves and enrichment factor calculations
  • Simple workflows for boolean combination of target and anti-target pharmacophore models
  • Easy to use implementation of AutoDock 4.2 and AutoDock Vina
  • Accurate implementation of the MMFF94 force field for generating high quality geometries

Ligand-based Pharmacophore Design

  • Ligand-based pharmacophore modeling, including automatic classification of chemical features, feature weights and generation of exclusion volume spheres
  • Automated training set selection by pharmacophore-based cluster analysis
Download the LigandScout feature description (PDF format).

System Requirements

  • Intel i5 processor or equivalent, at least 2GB of RAM per core (min 4GB recommended)
  • One of the following 64bit operating systems: Windows, Linux, macOS or MacOS X
  • Hardware-accelerated 3D graphics card (NVIDIA recommended) with OpenGL 1.2 support

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