12 Einträge gefunden

1. Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence

   1. Harren, Tobias
   2. Matter, Hans
   3. Hessler, Gerhard
   4. Rarey, Matthias
   5. Grebner, Christoph

   2022 - Forschungsinformationssystem der UHH
2. Small molecule superposition: A comprehensive overview on pose scoring of the latest methods

   1. Hönig, Sophia M.N.
   2. Lemmen, Christian
   3. Rarey, Matthias

   2022 - Forschungsinformationssystem der UHH - frei zugänglich
3. Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs

   1. Bellmann, Louis
   2. Penner, Patrick
   3. Gastreich, Marcus
   4. Rarey, Matthias

   2022 - Forschungsinformationssystem der UHH
4. Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores

   1. Meyenburg, Christian
   2. Dolfus, Uschi
   3. Briem, Hans
   4. Rarey, Matthias

   2022 - Forschungsinformationssystem der UHH - frei zugänglich
5. Visualizing Generic Reaction Patterns

   1. Dolfus, Uschi
   2. Briem, Hans
   3. Rarey, Matthias

   2022 - Forschungsinformationssystem der UHH
6. The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare

   1. Penner, Patrick
   2. Guba, Wolfgang
   3. Schmidt, Robert
   4. Meyder, Agnes
   5. Stahl, Martin
   6. Rarey, Matthias

   2022 - Forschungsinformationssystem der UHH
7. Searching Geometric Patterns in Protein Binding Sites and Their Application to Data Mining in Protein Kinase Structures

   1. Graef, Joel
   2. Ehrt, Christiane
   3. Diedrich, Konrad
   4. Poppinga, Martin
   5. Ritter, Norbert
   6. Rarey, Matthias

   2022 - Forschungsinformationssystem der UHH
8. Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment Spaces

   1. Bellmann, Louis
   2. Klein, Raphael
   3. Rarey, Matthias

   2022 - Forschungsinformationssystem der UHH
9. FastGrow: on-the-fly growing and its application to DYRK1A

   1. Penner, Patrick
   2. Martiny, Virginie
   3. Bellmann, Louis
   4. Flachsenberg, Florian
   5. Gastreich, Marcus
   6. Theret, Isabelle
   7. Meyer, Christophe

   2022 - Forschungsinformationssystem der UHH - frei zugänglich
10. Analyzing structural features of proteins from deep-sea organisms

    1. Sieg, Jochen
    2. Sandmeier, Chris Claudius
    3. Lieske, Julia
    4. Meents, Alke
    5. Lemmen, Christian
    6. Streit, Wolfgang R.
    7. Rarey, Matthias

    2022 - Forschungsinformationssystem der UHH - frei zugänglich
11. ProteinsPlus: a comprehensive collection of web-based molecular modeling tools

    1. Schöning-Stierand, Katrin
    2. Diedrich, Konrad
    3. Ehrt, Christiane
    4. Flachsenberg, Florian
    5. Graef, Joel
    6. Sieg, Jochen
    7. Penner, Patrick

    2022 - Forschungsinformationssystem der UHH - frei zugänglich
12. Synthesis-Aware Generation of Structural Analogues

    1. Dolfus, Uschi
    2. Briem, Hans
    3. Rarey, Matthias

    2022 - Forschungsinformationssystem der UHH