ADMET Predictor® Tutorial Series: 3D Functionality Part 1

Authors: Miller D
Keywords: 3D conformer generation, admet predictor, Avogadro, cheminformatics, distance geometry, MDCK permeability, MMFF94S, solubility models, virtual screening, XTK format
Software: ADMET Predictor®
Division: Cheminformatics

Master the 3D Functionality available in ADMET Predictor®. David Miller, VP of Cheminformatics, explains that these features—including 3D conformer generation and virtual screening—are included free for any user with a property prediction license. The video demonstrates:

  • 3D Model Requirements: Why some models, such as MDCK permeability and aqueous solubility, require 3D descriptors.
  • Conformer Generation:distance geometry and energy minimization to create accurate 3D coordinates from 2D SD files.
  • Quality & Energy Assessment: How the “3D Quality” and “Energy” columns alert users to structural issues or close van der Waals contacts.
  • External Visualization: Setting up third-party tools like Avogadro to view generated conformers directly from the ADMET Predictor interface.
  • CLI Accessibility: Confirmation that all 3D features are also available via the command line for Windows and Linux.