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22.11 GPU/AI 3D- Structure and Ligand Based Library Screening of Ultra Large Libraries
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Ultra Large Library Screening Resources:

  • RIDE - A high-speed, pharmacophore-based searching tool that identifies molecules matching the 3D shape and chemical features of a template ligand.
  • RIDGE - RIDGE (Rapid Docking GPU Engine) is an extremely fast and accurate structure-based virtual screening method that utilizes GPU acceleration to screen millions of compounds in hours rather than days.
  • CombiRIDGE - CombiRIDGE is a GPU-accelerated solution for high-throughput combinatorial docking that enables the efficient screening of billions of compounds by expanding 3D-anchored core fragments into complete, optimized structures.
  • GINGER - GINGER (Graph Internal-coordinate Neural-network conformer Generator) is a cutting-edge software designed for lightning-fast, high-quality conformer library generation using GPU acceleration and generative neural networks.
  • V-SYNTHES - V-SYNTHES is a hierarchical structure-based screening approach that uses MolSoft ICM docking to efficiently scan giga-sized libraries of billions of compounds by first docking fragments and then expanding to full lead molecules.

Webinars:

  • Ultra Large Library Screening Webinar
  • CombiRIDGE


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