cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular Generation von Wang, Ye, Zhao, Honggang, Sciabola, Simone, Wang, Wenlu

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Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations von Bansal, Nupur, Wang, Ye, Sciabola, Simone

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PFRED: A computational platform for siRNA and antisense oligonucleotides design von Sciabola, Simone, Xi, Hualin, Cruz, Dario, Cao, Qing, Lawrence, Christine, Zhang, Tianhong, Rotstein, Sergio, Hughes, Jason D, Caffrey, Daniel R, Stanton, Robert V

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High Throughput Method for the Indirect Detection of Intramolecular Hydrogen Bonding von Goetz, Gilles H, Farrell, William, Shalaeva, Marina, Sciabola, Simone, Anderson, Dennis, Yan, Jiangli, Philippe, Laurence, Shapiro, Michael J

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The Discovery of a Novel Phosphodiesterase (PDE) 4B-Preferring Radioligand for Positron Emission Tomography (PET) Imaging von 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

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Systematic N-methylation of oxytocin: Impact on pharmacology and intramolecular hydrogen bonding network von 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.

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Author Correction: Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs von 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

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High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields von Sciabola, Simone, Stanton, Robert V, Mills, James E, Flocco, Maria M, Baroni, Massimo, Cruciani, Gabriele, Perruccio, Francesca, Mason, Jonathan S

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Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening von Cao, Zhonglin, Sciabola, Simone, Wang, Ye

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From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design von Skalic, Miha, Sabbadin, Davide, Sattarov, Boris, Sciabola, Simone, De Fabritiis, Gianni

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Understanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibition von Bansal, Nupur, Sciabola, Simone, Bhisetti, Govinda

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ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity Scoring von Atwi, Rasha, Wang, Ye, Sciabola, Simone, Antoszewski, Adam

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Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective von Fang, Cheng, Wang, Ye, Grater, Richard, Kapadnis, Sudarshan, Black, Cheryl, Trapa, Patrick, Sciabola, Simone

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Hybrid peptide-small molecule oxytocin analogs are potent and selective agonists of the oxytocin receptor von Kablaoui, Natasha, Vanase-Frawley, Michelle, Sciabola, Simone

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Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods von Sciabola, Simone, Torella, Rubben, Nagata, Asako, Boehm, Markus

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A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP):  Theory and Application von Baroni, Massimo, Cruciani, Gabriele, Sciabola, Simone, Perruccio, Francesca, Mason, Jonathan S

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DeltaDelta neural networks for lead optimization of small molecule potency von Jiménez-Luna, José, Pérez-Benito, Laura, Martínez-Rosell, Gerard, Sciabola, Simone, Torella, Rubben, Tresadern, Gary, De Fabritiis, Gianni

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ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery von 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

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Theoretical Prediction of the Enantiomeric Excess in Asymmetric Catalysis. An Alignment-Independent Molecular Interaction Field Based Approach von Sciabola, Simone, Alex, Alexander, Higginson, Paul D, Mitchell, John C, Snowden, Martin J, Morao, Iñaki

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Hydrogen Bonding Interactions of Covalently Bonded Fluorine Atoms:  From Crystallographic Data to a New Angular Function in the GRID Force Field von Carosati, Emanuele, Sciabola, Simone, Cruciani, Gabriele

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