Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications von Ripphausen, Peter, Nisius, Britta, Peltason, Lisa, Bajorath, Jürgen

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Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs von Peltason, Lisa, Iyer, Preeti, Bajorath, Jürgen

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Discovery of a first-in-class orally available HBV cccDNA inhibitor von Wang, Li, Zhu, Qihui, Zhang, Jitao David, Zhang, Yaling, Ni, Xiaoju, Xiang, Kunlun, Jiang, Jiaxi, Li, Baocun, Yu, Youjun, Hu, Hui, Zhang, Meifang, Wu, Waikwong, Zeng, Jing, Yan, Zhipeng, Dai, Jieyu, Sun, Kai, Zhang, Xin, Chen, Dongdong, Feng, Song, Sach-Peltason, Lisa, Young, John A.T., Gao, Lu

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Optimization of the TeraTox Assay for Preclinical Teratogenicity Assessment von Jaklin, Manuela, Zhang, Jitao David, Schäfer, Nicole, Clemann, Nicole, Barrow, Paul, Küng, Erich, Sach-Peltason, Lisa, McGinnis, Claudia, Leist, Marcel, Kustermann, Stefan

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Inducers of the endothelial cell barrier identified through chemogenomic screening in genome-edited hPSC-endothelial cells von Roudnicky, Filip, Kim, Bo Kyoung, Pandya, Nikhil J., Lan, Yanjun, Sach-Peltason, Lisa, Ragelle, Heloise, Strassburger, Pamela, Gruener, Sabine, Lazendic, Mirjana, Uhles, Sabine, Revelant, Franco, Eidam, Oliv, Sturm, Gregor, Kueppers, Verena, Christensen, Klaus, Goldstein, Leonard D., Tzouros, Manuel, Banfai, Balazs, Modrusan, Zora, Graf, Martin, Patsch, Christoph, Burcin, Mark, Meyer, Claas A., Westenskow, Peter D., Cowan, Chad A.

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G–PLIP: Knowledge graph neural network for structure-free protein–ligand bioactivity prediction von Crouzet, Simon J., Lieberherr, Anja Maria, Atz, Kenneth, Nilsson, Tobias, Sach-Peltason, Lisa, Müller, Alex T., Dal Peraro, Matteo, Zhang, Jitao David

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Inhibition of Cbl-b restores effector functions of human intratumoral NK cells von Tundo, Sofia, Trefny, Marcel, Rodić, Andrijana, Grueninger, Olivia, Brodmann, Nicole, Börsch, Anastasiya, Serger, Clara, Fürst, Jonas, Buchi, Melanie, Buczak, Katarzyna, Müller, Alex T, Sach-Peltason, Lisa, Don, Leyla, Herzig, Petra, Lardinois, Didier, Heinzelmann-Schwarz, Viola, Mertz, Kirsten D, Hojski, Aljaž, Schaeuble, Karin, Laubli, Heinz, Natoli, Marina, Toso, Alberto, Luu, Thuy T, Zippelius, Alfred, Romagnani, Andrea

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SAR Index:  Quantifying the Nature of Structure−Activity Relationships von Peltason, Lisa, Bajorath, Jürgen

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SAR Analyzer: a tool for interactive SAR data visualization and navigation von Peltason, Lisa, Stoffler, Daniel

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Multiscale modelling of drug mechanism and safety von Zhang, Jitao David, Sach-Peltason, Lisa, Kramer, Christian, Wang, Ken, Ebeling, Martin

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Actionable Predictions of Human Pharmacokinetics at the Drug Design Stage von Komissarov, Leonid, Manevski, Nenad, Groebke Zbinden, Katrin, Schindler, Torsten, Zitnik, Marinka, Sach-Peltason, Lisa

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Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage von Stoyanova, Raya, Katzberger, Paul Maximilian, Komissarov, Leonid, Khadhraoui, Aous, Sach-Peltason, Lisa, Groebke Zbinden, Katrin, Schindler, Torsten, Manevski, Nenad

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Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices von Wawer, Mathias, Peltason, Lisa, Weskamp, Nils, Teckentrup, Andreas, Bajorath, Jürgen

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Navigating structure–activity landscapes von Bajorath, Jürgen, Peltason, Lisa, Wawer, Mathias, Guha, Rajarshi, Lajiness, Michael S., Van Drie, John H.

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Clinical Characterization of Epilepsy in Children With Angelman Syndrome von Cassater, Daiana, Bustamante, Mariana, Sach-Peltason, Lisa, Rotenberg, Alexander, Nespeca, Mark, Tan, Wen-Hann, Bird, Lynne M., Hipp, Joerg F.

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Blocked Inverted Indices for Exact Clustering of Large Chemical Spaces von Thiel, Philipp, Sach-Peltason, Lisa, Ottmann, Christian, Kohlbacher, Oliver

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Refinement of a model of repeated cerebrospinal fluid collection in conscious rats von Amen, Eva Maria, Brecheisen, Muriel, Sach-Peltason, Lisa, Bergadano, Alessandra

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From Structure-Activity to Structure-Selectivity Relationships: Quantitative Assessment, Selectivity Cliffs, and Key Compounds von Peltason, Lisa, Hu, Ye, Bajorath, Jürgen

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Elucidation of Structure−Activity Relationship Pathways in Biological Screening Data von Wawer, Mathias, Peltason, Lisa, Bajorath, Jürgen

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Computational Analysis of Multi-target Structure-Activity Relationships to Derive Preference Orders for Chemical Modifications toward Target Selectivity von Wassermann, Anne Mai, Peltason, Lisa, Bajorath, Jürgen

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