Simone Sciabola

ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 16

Top Venues

Journal of chemical information and modeling

Journal of medicinal chemistry

Molecules (Basel, Switzerland)

Chemical research in toxicology

This page only lists publications with an associated author ORCID identifier.

Publications

Nupur Bansal, Ye Wang, Simone Sciabola
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations. Molecules (Basel, Switzerland) 29 (4) (2024)
Martin K Himmelbauer, Bekim Bajrami, Rebecca Basile, Andrew Capacci, TeYu Chen, Colin K Choi, Rab Gilfillan, Felix Gonzalez-Lopez de Turiso, Chungang Gu, Marc Hoemberger, Douglas S Johnson, J Howard Jones, Ekta Kadakia, Melissa Kirkland, Edward Y Lin, Ying Liu, Bin Ma, Tom Magee, Srinivasa Mantena, Isaac E Marx, Claire M Metrick, Michael Mingueneau, Paramasivam Murugan, Cathy A Muste, Prasad Nadella, Marta Nevalainen, Chelsea R Parker Harp, Vatee Pattaropong, Alicia Pietrasiewicz, Robin J Prince, Thomas J Purgett, Joseph C Santoro, Jurgen Schulz, Simone Sciabola, Hao Tang, H George Vandeveer, Ti Wang, Zain Yousaf, Christopher J Helal, Brian T Hopkins
Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. Journal of medicinal chemistry 67 (10) (2024)
Nupur Bansal, Ye Wang, Simone Sciabola
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations. Molecules (Basel, Switzerland) 29 (4) (2024)
Nupur Bansal, Ye Wang, Simone Sciabola
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations. Molecules (Basel, Switzerland) 29 (4) (2024)
Zhonglin Cao, Simone Sciabola, Ye Wang
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening. Journal of chemical information and modeling 64 (6) (2024)
Martin K Himmelbauer, Bekim Bajrami, Rebecca Basile, Andrew Capacci, TeYu Chen, Colin K Choi, Rab Gilfillan, Felix Gonzalez-Lopez de Turiso, Chungang Gu, Marc Hoemberger, Douglas S Johnson, J Howard Jones, Ekta Kadakia, Melissa Kirkland, Edward Y Lin, Ying Liu, Bin Ma, Tom Magee, Srinivasa Mantena, Isaac E Marx, Claire M Metrick, Michael Mingueneau, Paramasivam Murugan, Cathy A Muste, Prasad Nadella, Marta Nevalainen, Chelsea R Parker Harp, Vatee Pattaropong, Alicia Pietrasiewicz, Robin J Prince, Thomas J Purgett, Joseph C Santoro, Jurgen Schulz, Simone Sciabola, Hao Tang, H George Vandeveer, Ti Wang, Zain Yousaf, Christopher J Helal, Brian T Hopkins
Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. Journal of medicinal chemistry 67 (10) (2024)
Zhonglin Cao, Simone Sciabola, Ye Wang
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening. Journal of chemical information and modeling 64 (6) (2024)
Zhonglin Cao, Simone Sciabola, Ye Wang
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening. Journal of chemical information and modeling 64 (6) (2024)
Zhonglin Cao, Simone Sciabola, Ye Wang
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening. Journal of chemical information and modeling (2024)
Martin K Himmelbauer, Bekim Bajrami, Rebecca Basile, Andrew Capacci, TeYu Chen, Colin K Choi, Rab Gilfillan, Felix Gonzalez-Lopez de Turiso, Chungang Gu, Marc Hoemberger, Douglas S Johnson, J Howard Jones, Ekta Kadakia, Melissa Kirkland, Edward Y Lin, Ying Liu, Bin Ma, Tom Magee, Srinivasa Mantena, Isaac E Marx, Claire M Metrick, Michael Mingueneau, Paramasivam Murugan, Cathy A Muste, Prasad Nadella, Marta Nevalainen, Chelsea R Parker Harp, Vatee Pattaropong, Alicia Pietrasiewicz, Robin J Prince, Thomas J Purgett, Joseph C Santoro, Jurgen Schulz, Simone Sciabola, Hao Tang, H George Vandeveer, Ti Wang, Zain Yousaf, Christopher J Helal, Brian T Hopkins
Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. Journal of medicinal chemistry (2024)
Martin K Himmelbauer, Bekim Bajrami, Rebecca Basile, Andrew Capacci, TeYu Chen, Colin K Choi, Rab Gilfillan, Felix Gonzalez-Lopez de Turiso, Chungang Gu, Marc Hoemberger, Douglas S Johnson, J Howard Jones, Ekta Kadakia, Melissa Kirkland, Edward Y Lin, Ying Liu, Bin Ma, Tom Magee, Srinivasa Mantena, Isaac E Marx, Claire M Metrick, Michael Mingueneau, Paramasivam Murugan, Cathy A Muste, Prasad Nadella, Marta Nevalainen, Chelsea R Parker Harp, Vatee Pattaropong, Alicia Pietrasiewicz, Robin J Prince, Thomas J Purgett, Joseph C Santoro, Jurgen Schulz, Simone Sciabola, Hao Tang, H George Vandeveer, Ti Wang, Zain Yousaf, Christopher J Helal, Brian T Hopkins
Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. Journal of medicinal chemistry 67 (10) (2024)
Ye Wang, Honggang Zhao, Simone Sciabola, Wenlu Wang
cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular Generation. Molecules (Basel, Switzerland) 28 (11) (2023)
Cheng Fang, Ye Wang, Richard Grater, Sudarshan Kapadnis, Cheryl Black, Patrick Trapa, Simone Sciabola
Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective. Journal of chemical information and modeling (2023)
Simone Sciabola, Hualin Xi, Dario Cruz, Qing Cao, Christine Lawrence, Tianhong Zhang, Sergio Rotstein, Jason D Hughes, Daniel R Caffrey, Robert V Stanton
PFRED: A computational platform for siRNA and antisense oligonucleotides design. PloS one 16 (1) (2021)
Nandini C Patel, Bo Feng, Xinjun Hou, Mark A West, Patrick E Trapa, Simone Sciabola, Patrick Verhoest, Jennifer L Liras, Tristan S Maurer, Travis T Wager
Harnessing Preclinical Data as a Predictive Tool for Human Brain Tissue Targeting. ACS chemical neuroscience 12 (6) (2021)
Laura Goracci, Aurora Valeri, Simone Sciabola, Michael D Aleo, Wolfgang Moritz, Jan Lichtenberg, Gabriele Cruciani
A Novel Lipidomics-Based Approach to Evaluating the Risk of Clinical Hepatotoxicity Potential of Drugs in 3D Human Microtissues. Chemical research in toxicology 33 (1) (2019)

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Publication Activity (10 Years)

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Simone Sciabola