Mode Highlight: Inspirator

Mode Highlight: SeeSAR's Inspirator Mode

What is the Inspirator Mode? SeeSAR's Inspirator is the ultimate playground for Medchems and Compchems for collecting outside-the-box ideas for compound modifications. You may as well call it SeeSAR's idea factory.
  • Structure-based sampling.
  • Molecular decorations.
  • Scaffold replacement.
  • Ligand growing.

Evolve Your Compound with Structure-Based Methods

Work with your ligand in the target’s binding site towards novel structures with improved properties.
  • Generate ideas taking potential interactions and binding site topology into account.
  • Receive visual feedback to see contributions to the binding affinity and detect spots to optimize.
  • Select interesting candidates for follow-up.
SeeSAR's Inspirator Mode is a toolbox of different algorithms developed to guide you during the lead optimization process.
All tools are designed with different aspects of modern drug discovery in mind to cover all needs.

Detailed insights to the tools:

Ligand Mutation: Small Modifications with Huge Impact

Medchemesis is a compound fine-tuning tool to sample analogs for a compound of interest.
  • Most common medchem modifications.
  • Detect interaction hot spots.
  • Point tweaks and functionality introductions.

    Reshape the Ligand: Scaffold Hopping

    ReCore is a 3D scaffold replacement tool to find new motifs that match the vectors of the structure you desire to replace.
    • Define vectors for exchange.
    • Screens experimental conformations.
    • Several sampling sets available.

      Grow and Replace — A Hero for Fragment-Based Drug Design

      FastGrow is an extension tool to screen for larger decoration to grow a ligand or to replace undesired parts. Hundreds of thousandsof conformations can be screened in a few seconds on standard hardware.
      • Screen 100k+ of fragments in seconds.
      • Topologically complements the binding site.
      • Support of custom libraries.

        Become the Captain of Your Results

        Guide and augment your Inspirator Mode searches by applying pharmacophore constraints to retrieve results that match your needs.
        The following pharmacophore constraints are available in SeeSAR:
        • H-bond acceptor/donor interaction contact
        • H-bond donor/acceptors
        • Acceptor interaction contact to metal
        • Aliphatic
        • Specific heteroatom type: C, N, N or O, O, halogens
        • Aromatic CH
        • Aromatic
        • Bicyclic
        • Covalent warhead
        • Hydrophobic
        • Linker constraints
        • Ring atoms
        • User-defined SMARTS
        • Spiro center

        Publications featuring SeeSAR's Inspirator Mode

        Deconstruction of Dual-Site Tankyrase Inhibitors Provides Insights into Binding Energetics and Suggests Critical Hotspots for Ligand Optimization.
        Sowa, S.T.; Kücükdisli, M.; Mostinski, Y.; Schaller, D.A.; Vinagreiro, C.S.; Cirillo, D.; Bosetti, C.; Brinch, S.A.; van Laar, K.; Wegert, A.; Leenders, R.G.G.; Krauss, S.; Waaler, J.; Volkamer, A.; Lehtiö, L.; Nazaré, M.
        Journal of Medicinal Chemistry 2025, 68 (7), 7263-7279.
        Novel potent and highly selective DDR1 inhibitors from integrated lead finding.
        Kuhn, B.; Ritter, M.; Benz, J.; Kocer, B.; Sarie, J.C.; Hochstrasser, R.; Rudolph, M.G.; Kadono, S.; Matsuura, T.; Murata, T.; Richter, H.; Prunotto, M.
        Medicinal Chemistry Research 2023, 32 (7), 1400-1425.
        Molecular Transformers: Adaptive Multitarget Ligands for Esterase-Induced Transition from Analgesics to Anesthetics.
        Huang, T.; Song, C.; Chen, Y.; Gan, Y.; Hu, S.; Hai, A.; Liu, W.; Kang, T.; Zhao, Y.; Miao, Z.; Wang, X.; Fu, Y.; Ke, B.
        Journal of Medicinal Chemistry 2024, 67 (14), 12349-12365.
        FastGrow: on-the-fly growing and its application to DYRK1A.
        Penner, P.; Martiny, V.; Bellmann, L.; Flachsenberg, F.; Gastreich, M.; Theret, I.; Meyer, C.; Rarey, M.
        Journal of Computer-Aided Molecular Design 2022, 36 (9), 639-651.

        Ready for Something New?

        Experience the compound idea generation factory firsthand on your laptop.

        Try it out:

        SeeSAR