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Volkamer Lab
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Research

At the Volkamer Lab, we develop novel methods at the interface between structural bioinformatics and cheminformatics, mostly applied in the context of computer-aided drug design. Here, the individual projects are grouped into the following research lines. For more information click on the individual topics.

Research lines

Structure-based (binding site centric) approaches

  • Binding site comparison
    • Targetome-wide binding site comparison
    • Kinome-wide binding site comparison
  • Pharmacophore modeling
    • Static target-based pharmacophores
    • Dynamic target-based pharmacophores
  • Kinase-focused methods
    • Kinase-fragment library
    • Novel Kinase Ligand Generation using Subpocket-Based Docking
    • Deep learning based ligand generation from kinase fragments
    • Kinodata-3D
    • more at OpenKinome
  • MolDockLab
  • DockM8 (advanced consensus docking workflow)

Machine learning based methods

  • ML-based toxic endpoint prediction
    • KnowTox
    • Cytotoxicity
    • Morpheus
  • Deep learning based virtual screening
  • Data augmentation and deep learning for physico-chemical property prediction
  • Molecular Property Representation and Optimization using Transformers
  • Historical Virtual Control Groups
  • Kinodata-3D
  • more deep learning based work at KinFragML

OpenKinome

  • KinoML
  • MIAME
  • More kinase related work at KiSSim and KinFragLib

Menu

  • Welcome
  • Blog
  • Research
    • Structure-based
    • Machine Learning
    • OpenKinome
    • See all projects
  • Education
    • TeachOpenCADD
    • AI in Medicine @ Charité
    • CADD Courses @ FU
    • CADD courses @ UdS
    • Library @ UdS
    • Struc2drug
  • Software
  • Publications
  • The Team
  • Working with us?

Get in touch

  • volkamer@cs.uni-saarland.de
  • +49 681 302 50801
  • Prof. Dr. Andrea Volkamer
    Data Driven Drug Design

    Building E2.1, Room 401
    Saarland University
    Saarbrücken
    Germany
    Map

©2025 Prof. Dr. Andrea Volkamer. All rights reserved. Original design by HTML5 UP and adapted by @jaimergp.
Last updated on 2025.07.03.

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