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Publications
2024
- External
Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention
Stienstra, C. M. K., Hebert, L., Thomas, P., Haack, A., Guo, J. & Hopkins, W. S., 24 Jun 2024, In: Journal of Chemical Information and Modeling. 64, 12, p. 4613-4629 17 p.Research output: Contribution to journal › Article › Research › peer review
2021
- Published
Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents
Fino, R., Lenhart, D., Kalel, V. C., Softley, C. A., Napolitano, V., Byrne, R., Schliebs, W., Dawidowski, M., Erdmann, R., Sattler, M., Schneider, G., Plettenburg, O. & Popowicz, G. M., 25 Oct 2021, In: Journal of Chemical Information and Modeling. 61, 10, p. 5256-5268 13 p.Research output: Contribution to journal › Article › Research › peer review
2017
- Published
Structure-Based Design of Scaffolds Targeting PDE10A by INPHARMA-NMR
Codutti, L., Grimaldi, M. & Carlomagno, T., 26 Jun 2017, In: Journal of Chemical Information and Modeling. 57, 6, p. 1488-1498 11 p.Research output: Contribution to journal › Article › Research › peer review
2006
- Published
Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules
Ferro, N., Gallegos, A., Bultinck, P., Jacobsen, H. J., Carbó-Dorca, R. & Reinard, T., 1 Jul 2006, In: Journal of Chemical Information and Modeling. 46, 4, p. 1751-1762 12 p.Research output: Contribution to journal › Article › Research › peer review
1993
- Published
Modeling Crystal Structures by Numerical Methods: A Tool for Practical Structure Analysis
Linert, W. & Renz, F., 1993, In: Journal of Chemical Information and Computer Sciences. 33, 5, p. 776-781 6 p.Research output: Contribution to journal › Article › Research › peer review