cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular Generation
Wang, Ye, Zhao, Honggang, Sciabola, Simone, Wang, Wenlu
Published in Molecules (Basel, Switzerland) (30.05.2023)
Published in Molecules (Basel, Switzerland) (30.05.2023)
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Journal Article
PFRED: A computational platform for siRNA and antisense oligonucleotides design
Sciabola, Simone, Xi, Hualin, Cruz, Dario, Cao, Qing, Lawrence, Christine, Zhang, Tianhong, Rotstein, Sergio, Hughes, Jason D, Caffrey, Daniel R, Stanton, Robert V
Published in PloS one (22.01.2021)
Published in PloS one (22.01.2021)
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Journal Article
High Throughput Method for the Indirect Detection of Intramolecular Hydrogen Bonding
Goetz, Gilles H, Farrell, William, Shalaeva, Marina, Sciabola, Simone, Anderson, Dennis, Yan, Jiangli, Philippe, Laurence, Shapiro, Michael J
Published in Journal of medicinal chemistry (10.04.2014)
Published in Journal of medicinal chemistry (10.04.2014)
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Journal Article
The Discovery of a Novel Phosphodiesterase (PDE) 4B-Preferring Radioligand for Positron Emission Tomography (PET) Imaging
Zhang, Lei, Chen, Laigao, Beck, Elizabeth M, Chappie, Thomas A, Coelho, Richard V, Doran, Shawn D, Fan, Kuo-Hsien, Helal, Christopher J, Humphrey, John M, Hughes, Zoe, Kuszpit, Kyle, Lachapelle, Erik A, Lazzaro, John T, Lee, Chewah, Mather, Robert J, Patel, Nandini C, Skaddan, Marc B, Sciabola, Simone, Verhoest, Patrick R, Young, Joseph M, Zasadny, Kenneth, Villalobos, Anabella
Published in Journal of medicinal chemistry (26.10.2017)
Published in Journal of medicinal chemistry (26.10.2017)
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Journal Article
Systematic N-methylation of oxytocin: Impact on pharmacology and intramolecular hydrogen bonding network
Sciabola, Simone, Goetz, Gilles H., Bai, Guoyun, Rogers, Bruce N., Gray, David L., Duplantier, Allen, Fonseca, Kari R., Vanase-Frawley, Michelle A., Kablaoui, Natasha M.
Published in Bioorganic & medicinal chemistry (15.08.2016)
Published in Bioorganic & medicinal chemistry (15.08.2016)
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Journal Article
Author Correction: Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs
Ferruz, Noelia, Doerr, Stefan, Vanase-Frawley, Michelle A, Zou, Yaozhong, Chen, Xiaomin, Marr, Eric S, Nelson, Robin T, Kormos, Bethany L, Wager, Travis T, Hou, Xinjun, Villalobos, Anabella, Sciabola, Simone, De Fabritiis, Gianni
Published in Scientific reports (10.04.2019)
Published in Scientific reports (10.04.2019)
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Journal Article
High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields
Sciabola, Simone, Stanton, Robert V, Mills, James E, Flocco, Maria M, Baroni, Massimo, Cruciani, Gabriele, Perruccio, Francesca, Mason, Jonathan S
Published in Journal of chemical information and modeling (25.01.2010)
Published in Journal of chemical information and modeling (25.01.2010)
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Journal Article
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening
Cao, Zhonglin, Sciabola, Simone, Wang, Ye
Published in Journal of chemical information and modeling (25.03.2024)
Published in Journal of chemical information and modeling (25.03.2024)
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Journal Article
Theoretical Prediction of the Enantiomeric Excess in Asymmetric Catalysis. An Alignment-Independent Molecular Interaction Field Based Approach
Sciabola, Simone, Alex, Alexander, Higginson, Paul D, Mitchell, John C, Snowden, Martin J, Morao, Iñaki
Published in Journal of organic chemistry (28.10.2005)
Published in Journal of organic chemistry (28.10.2005)
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Journal Article
From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design
Skalic, Miha, Sabbadin, Davide, Sattarov, Boris, Sciabola, Simone, De Fabritiis, Gianni
Published in Molecular pharmaceutics (07.10.2019)
Published in Molecular pharmaceutics (07.10.2019)
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Journal Article
Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective
Fang, Cheng, Wang, Ye, Grater, Richard, Kapadnis, Sudarshan, Black, Cheryl, Trapa, Patrick, Sciabola, Simone
Published in Journal of chemical information and modeling (12.06.2023)
Published in Journal of chemical information and modeling (12.06.2023)
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Journal Article
Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods
Sciabola, Simone, Torella, Rubben, Nagata, Asako, Boehm, Markus
Published in Molecular informatics (01.11.2022)
Published in Molecular informatics (01.11.2022)
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Journal Article
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application
Baroni, Massimo, Cruciani, Gabriele, Sciabola, Simone, Perruccio, Francesca, Mason, Jonathan S
Published in Journal of chemical information and modeling (01.03.2007)
Published in Journal of chemical information and modeling (01.03.2007)
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Journal Article
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery
Bou, Albert, Thomas, Morgan, Dittert, Sebastian, Navarro, Carles, Majewski, Maciej, Wang, Ye, Patel, Shivam, Tresadern, Gary, Ahmad, Mazen, Moens, Vincent, Sherman, Woody, Sciabola, Simone, De Fabritiis, Gianni
Published in Journal of chemical information and modeling (12.08.2024)
Published in Journal of chemical information and modeling (12.08.2024)
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Journal Article
A Novel Lipidomics-Based Approach to Evaluating the Risk of Clinical Hepatotoxicity Potential of Drugs in 3D Human Microtissues
Goracci, Laura, Valeri, Aurora, Sciabola, Simone, Aleo, Michael D, Moritz, Wolfgang, Lichtenberg, Jan, Cruciani, Gabriele
Published in Chemical research in toxicology (21.01.2020)
Published in Chemical research in toxicology (21.01.2020)
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Journal Article
Controlled sulfur-based engineering confers mouldability to phosphorothioate antisense oligonucleotides
Genna, Vito, Iglesias-Fernández, Javier, Reyes-Fraile, Laura, Villegas, Nuria, Guckian, Kevin, Seth, Punit, Wan, Brad, Cabrero, Cristina, Terrazas, Montserrat, Brun-Heath, Isabelle, González, Carlos, Sciabola, Simone, Villalobos, Anabella, Orozco, Modesto
Published in Nucleic acids research (09.06.2023)
Published in Nucleic acids research (09.06.2023)
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Journal Article