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Journal Articles
- 2024
[j6]Aaron D. Danilack, Callum J. Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde, Hagen Münkler
, Viktor Hornak, José S. Duca:
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. J. Comput. Aided Mol. Des. 38(1): 21 (2024)- 2022
- [j5]Seid Hamzic, Richard A. Lewis, Sandrine Desrayaud, Cihan Soylu, Mike Fortunato, Grégori Gerebtzoff, Raquel Rodríguez-Pérez:
Predicting In Vivo Compound Brain Penetration Using Multi-task Graph Neural Networks. J. Chem. Inf. Model. 62(13): 3180-3190 (2022) - 2021
- [j4]Alexander G. Demidov, B. Lakshitha A. Perera, Michael E. Fortunato, Sibo Lin, Coray M. Colina:
Update 1.1 to "pysimm: A python package for simulation of molecular systems", (PII: S2352711016300395). SoftwareX 15: 100749 (2021) - 2020
- [j3]Michael E. Fortunato, Connor W. Coley, Brian C. Barnes, Klavs F. Jensen:
Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning. J. Chem. Inf. Model. 60(7): 3398-3407 (2020) - 2018
- [j2]Alexander G. Demidov, Michael E. Fortunato, Coray M. Colina:
Update 0.2 to "pysimm: A python package for simulation of molecular systems". SoftwareX 7: 70-73 (2018) - 2017
- [j1]Michael E. Fortunato, Coray M. Colina:
pysimm: A python package for simulation of molecular systems. SoftwareX 6: 7-12 (2017)
Coauthor Index
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