Publications
2024
Castagnola V., Tomati V., Boselli L., Braccia C., Decherchi S., Pompa P.P., Pedemonte N., Benfenati F., Armirotti A.
Sources of biases in the in vitro testing of nanomaterials: the role of the biomolecular corona
Nanoscale Horizons
2023
Rocutto L., Maronese M., Traversa F.L., Decherchi S., Cavalli A.
Assessing the Effectiveness of Non-Turing Computing paradigms
IEEE Access
2023
Aldinucci M., Baralis E.M., Cardellini V., Colonnelli I., Danelutto M., Decherchi S., Di Modica G., Ferrucci L., Gribaudo M., Iannone F., Lapegna M., Medic D., Muscianisi G., Righetti F., Sciacca E., Tonellotto N., Tortonesi M., Trunfio P., Vardanega T.
A Systematic Mapping Study of Italian Research on Workflows
ACM International Conference Proceeding Series, pp. 2065-2076
2023
Abate C., Decherchi S., Cavalli A.
Graph neural networks for conditional de novo drug design
Wiley Interdisciplinary Reviews: Computational Molecular Science
2023
Di Palma F., Abate C., Decherchi S., Cavalli A.
Ligandability and druggability assessment via machine learning
Wiley Interdisciplinary Reviews: Computational Molecular Science
2023
Majumdar S., Di Palma F., Spyrakis F., Decherchi S., Cavalli A.
Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome
Journal of Chemical Information and Modeling
2023
Aguti R., Bernetti M., Bosio S., Decherchi S., Cavalli A.
On the allosteric puzzle and pocket crosstalk through computational means
Journal of Chemical Physics, vol. 158, (no. 16)
2023
Decherchi S., Cavalli A.
Optimal Transport for Free Energy Estimation
Journal of Physical Chemistry Letters, vol. 14, (no. 6), pp. 1618-1625
2023
Decherchi S., Ciccotti G., Cavalli A.
Regularized Bennett and Zwanzig free energy estimators
Journal of Chemical Physics, vol. 158, (no. 12)
2022
Aguti R., Gardini E., Bertazzo M., Decherchi S., Cavalli A.
Probabilistic Pocket Druggability Prediction via One-Class Learning
Frontiers in Pharmacology, vol. 13
2022
Di Palma F., Decherchi S., Pardo-Avila F., Succi S., Levitt M., Von Heijne G., Cavalli A.
Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S Ribosome
Journal of Chemical Theory and Computation, vol. 18, (no. 3), pp. 1905-1914
2022
Cambria E., Liu Q., Decherchi S., Xing F., Kwok K.
SenticNet 7: A Commonsense-based Neurosymbolic AI Framework for Explainable Sentiment Analysis
2022 Language Resources and Evaluation Conference, LREC 2022, pp. 3829-3839
Conference Paper
Conference
2021
Gardini E., Cavalli A., Decherchi S.
An Ab Initio Local Principal Path Algorithm
Proceedings of the International Joint Conference on Neural Networks, vol. 2021-July
2021
Decherchi S., Grisoni F., Tiwary P., Cavalli A.
Editorial: Molecular Dynamics and Machine Learning in Drug Discovery
Frontiers in Molecular Biosciences, vol. 8
2021
Bertazzo M., Gobbo D., Decherchi S., Cavalli A.
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy
Journal of Chemical Theory and Computation, vol. 17, (no. 8), pp. 5287-5300