Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization von Reutlinger, Michael, Rodrigues, Tiago, Schneider, Petra, Schneider, Gisbert

Volltext

Discovery of Risdiplam, a Selective Survival of Motor Neuron‑2 (SMN2) Gene Splicing Modifier for the Treatment of Spinal Muscular Atrophy (SMA) von Ratni, Hasane, Ebeling, Martin, Baird, John, Bendels, Stefanie, Bylund, Johan, Chen, Karen S, Denk, Nora, Feng, Zhihua, Green, Luke, Guerard, Melanie, Jablonski, Philippe, Jacobsen, Bjoern, Khwaja, Omar, Kletzl, Heidemarie, Ko, Chien-Ping, Kustermann, Stefan, Marquet, Anne, Metzger, Friedrich, Mueller, Barbara, Naryshkin, Nikolai A, Paushkin, Sergey V, Pinard, Emmanuel, Poirier, Agnès, Reutlinger, Michael, Weetall, Marla, Zeller, Andreas, Zhao, Xin, Mueller, Lutz

Volltext

Understanding Molecular Drivers of Melanin Binding To Support Rational Design of Small Molecule Ophthalmic Drugs von Jakubiak, Paulina, Reutlinger, Michael, Mattei, Patrizio, Schuler, Franz, Urtti, Arto, Alvarez-Sánchez, Rubén

Volltext

Revealing the macromolecular targets of complex natural products von Reker, Daniel, Perna, Anna M., Rodrigues, Tiago, Schneider, Petra, Reutlinger, Michael, Mönch, Bettina, Koeberle, Andreas, Lamers, Christina, Gabler, Matthias, Steinmetz, Heinrich, Müller, Rolf, Schubert-Zsilavecz, Manfred, Werz, Oliver, Schneider, Gisbert

Volltext

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules von Reutlinger, Michael, Koch, Christian P., Reker, Daniel, Todoroff, Nickolay, Schneider, Petra, Rodrigues, Tiago, Schneider, Gisbert

Volltext

Voyages to the (un)known: adaptive design of bioactive compounds von Schneider, Gisbert, Hartenfeller, Markus, Reutlinger, Michael, Tanrikulu, Yusuf, Proschak, Ewgenij, Schneider, Petra

Volltext

Machine learning estimates of natural product conformational energies von Rupp, Matthias, Bauer, Matthias R, Wilcken, Rainer, Lange, Andreas, Reutlinger, Michael, Boeckler, Frank M, Schneider, Gisbert

Volltext

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery von Reutlinger, Michael, Schneider, Gisbert

Volltext

Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces von Broccatelli, Fabio, Trager, Richard, Reutlinger, Michael, Karypis, George, Li, Mufei

Volltext

Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands von Reutlinger, Michael, Rodrigues, Tiago, Schneider, Petra, Schneider, Gisbert

Volltext

A Machine Learning Framework to Improve Rat Clearance Predictions and Inform Physiologically Based Pharmacokinetic Modeling von Andrews-Morger, Andrea, Reutlinger, Michael, Parrott, Neil, Olivares-Morales, Andrés

Volltext

Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning von Guasch, Laura, Reutlinger, Michael, Stoffler, Daniel, Wichert, Moreno

Volltext

Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning: Medicinal Chemistry and Chemical Biology Highlights von Guasch, Laura, Reutlinger, Michael, Stoffler, Daniel, Wichert, Moreno

Volltext

Multidimensional De Novo Design Reveals 5-HT2B Receptor-Selective Ligands von Rodrigues, Tiago, Hauser, Nadine, Reker, Daniel, Reutlinger, Michael, Wunderlin, Tiffany, Hamon, Jacques, Koch, Guido, Schneider, Gisbert

Volltext

Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library von Schneider, Petra, Stutz, Katharina, Kasper, Ladina, Haller, Sarah, Reutlinger, Michael, Reisen, Felix, Geppert, Tim, Schneider, Gisbert

Volltext

Adaptive peptide design von Schneider, Gisbert, Lin, Yen-Chu, Koch, Christian P, Pillong, Max, Perna, Anna M, Reutlinger, Michael, Hiss, Jan A

Volltext

A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios von Tosstorff, Andreas, Rudolph, Markus G., Cole, Jason C., Reutlinger, Michael, Kramer, Christian, Schaffhauser, Hervé, Nilly, Agnès, Flohr, Alexander, Kuhn, Bernd

Volltext

Rationalizing Tight Ligand Binding through Cooperative Interaction Networks von Kuhn, Bernd, Fuchs, Julian E, Reutlinger, Michael, Stahl, Martin, Taylor, Neil R

Volltext

Best of both worlds: An expansion of the state of the art pK a model with data from three industrial partners von Fraczkiewicz, Robert, Quoc Nguyen, Huy, Wu, Newton, Kausch-Busies, Nina, Grimbs, Sergio, Sommer, Kai, Ter Laak, Antonius, Günther, Judith, Wagner, Björn, Reutlinger, Michael

Volltext

Selective and brain-penetrant HCN1 inhibitors reveal links between synaptic integration, cortical function, and working memory von Harde, Eva, Hierl, Markus, Weber, Michael, Waiz, David, Wyler, Roger, Wach, Jean-Yves, Haab, Rachel, Gundlfinger, Anja, He, Weiping, Schnider, Patrick, Paina, Manuel, Rolland, Jean-Francois, Greiter-Wilke, Andrea, Gasser, Rodolfo, Reutlinger, Michael, Dupont, Amanda, Roberts, Sonia, O'Connor, Eoin C., Bartels, Björn, Hall, Benjamin J.

Volltext