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Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents
Francesca Deflorian, Laura Pérez‐Benito, Eelke Bart Lenselink, Miles Congreve, Herman van Vlijmen, Jonathan S. Mason, +2 more
88citations -
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Alejandro Díaz‐Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez‐de‐Terán, +1 more
3citations -
Distributed hybrid quantum-classical performance prediction for hyperparameter optimization2024 Quantum Machine Intelligence article Computer Science Quantum Computing Algorithms and Architecture Open access
Eric Wulff, Juan Pablo García Amboage, Marcel Aach, Þorsteinn Elí Gíslason, Thorsteinn Kristinn Ingolfsson, Tomas Kristinn Ingolfsson, +6 more
4citations -
ALOHA: A Unified Platform-Aware Evaluation Method for CNNs Execution on Heterogeneous Systems at the Edge2021 IEEE Access article Computer Science Advanced Neural Network Applications Open access cited by 1 patent
Paola Busia, Svetlana Minakova, Todor P. Stefanov, Luigi Raffo, Paolo Meloni
9citations -
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
28citations -
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access
Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more
11citations -
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
8citations -
Review of automated time series forecasting pipelines2022 Wiley Interdisciplinary Reviews Data Mining and Knowledge Discovery article Computer Science Time Series Analysis and Forecasting Open access cited by 1 patent
Stefan Meisenbacher, Marian Turowski, Kaleb Phipps, Martin Rätz, Dirk Müller, Veit Hagenmeyer, +1 more
81citations
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