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Simone Sciabola

Showing results (1-10 of 46) with videos related to

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Journal of Medicinal Chemistry|October 1, 2004
Hydrogen bonding interactions of covalently bonded fluorine atoms: from crystallographic data to a new angular function in the GRID force fieldEmanuele Carosati, Simone Sciabola, Gabriele Cruciani
Journal of Chemical Information and Modeling|March 5, 2024
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual ScreeningZhonglin Cao, Simone Sciabola, Ye Wang
Scientific Reports|November 16, 2019
Understanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibitionNupur Bansal, Simone Sciabola, Govinda Bhisetti
Molecules (Basel, Switzerland)|February 24, 2024
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy CalculationsNupur Bansal, Ye Wang, Simone Sciabola
Molecular Informatics|July 24, 2022
Critical Assessment of State-of-the-Art Ligand-Based Virtual Screening MethodsSimone Sciabola, Rubben Torella, Asako Nagata, et al.
Journal of Medicinal Chemistry|May 27, 2005
Comparison of ligand-based and structure-based 3D-QSAR approaches: a case study on (aryl-)bridged 2-aminobenzonitriles inhibiting HIV-1 reverse transcriptaseSimone Sciabola, Emanuele Carosati, Massimo Baroni, et al.
Journal of Chemical Information and Modeling|January 24, 2007
Pharmacophoric fingerprint method (TOPP) for 3D-QSAR modeling: application to CYP2D6 metabolic stabilitySimone Sciabola, Iñaki Morao, Marcel J de Groot
Bioorganic & Medicinal Chemistry Letters|December 24, 2017
Hybrid peptide-small molecule oxytocin analogs are potent and selective agonists of the oxytocin receptorNatasha Kablaoui, Michelle Vanase-Frawley, Simone Sciabola
Journal of Chemical Information and Modeling|October 30, 2024
ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity ScoringRasha Atwi, Ye Wang, Simone Sciabola, et al.
Molecules (Basel, Switzerland)|June 10, 2023
cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular GenerationYe Wang, Honggang Zhao, Simone Sciabola, et al.
Pageof 5

Showing results (1-10 of 46) with videos related to

Sort By:
Pageof 5
Journal of Medicinal Chemistry|October 1, 2004
Hydrogen bonding interactions of covalently bonded fluorine atoms: from crystallographic data to a new angular function in the GRID force fieldEmanuele Carosati, Simone Sciabola, Gabriele Cruciani
Journal of Chemical Information and Modeling|March 5, 2024
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual ScreeningZhonglin Cao, Simone Sciabola, Ye Wang
Scientific Reports|November 16, 2019
Understanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibitionNupur Bansal, Simone Sciabola, Govinda Bhisetti
Molecules (Basel, Switzerland)|February 24, 2024
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy CalculationsNupur Bansal, Ye Wang, Simone Sciabola
Molecular Informatics|July 24, 2022
Critical Assessment of State-of-the-Art Ligand-Based Virtual Screening MethodsSimone Sciabola, Rubben Torella, Asako Nagata, et al.
Journal of Medicinal Chemistry|May 27, 2005
Comparison of ligand-based and structure-based 3D-QSAR approaches: a case study on (aryl-)bridged 2-aminobenzonitriles inhibiting HIV-1 reverse transcriptaseSimone Sciabola, Emanuele Carosati, Massimo Baroni, et al.
Journal of Chemical Information and Modeling|January 24, 2007
Pharmacophoric fingerprint method (TOPP) for 3D-QSAR modeling: application to CYP2D6 metabolic stabilitySimone Sciabola, Iñaki Morao, Marcel J de Groot
Bioorganic & Medicinal Chemistry Letters|December 24, 2017
Hybrid peptide-small molecule oxytocin analogs are potent and selective agonists of the oxytocin receptorNatasha Kablaoui, Michelle Vanase-Frawley, Simone Sciabola
Journal of Chemical Information and Modeling|October 30, 2024
ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity ScoringRasha Atwi, Ye Wang, Simone Sciabola, et al.
Molecules (Basel, Switzerland)|June 10, 2023
cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular GenerationYe Wang, Honggang Zhao, Simone Sciabola, et al.
Pageof 5