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Deciding the consistency of non-linear real arithmetic constraints with a conflict driven search using cylindrical algebraic coverings2020 Journal of Logical and Algebraic Methods in Programming article Computer Science Polynomial and algebraic computation Open access
Erika Ábrahám, James H. Davenport, Matthew England, Gereon Kremer
34citations -
Multi-objective design optimization of bioresorbable braided stents2023 Computer Methods and Programs in Biomedicine article Computer Science Advanced Multi-Objective Optimization Algorithms Open access
Dario Carbonaro, Agnese Lucchetti, Alberto Luigi Audenino, Thomas Gries, Ted J. Vaughan, Claudio Chiastra
30citations -
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, +7 more
29citations -
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 -
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Alzbeta Tuerkova, Brandon J. Bongers, Ulf Norinder, Orsolya Ungvári, Virág Székely, Andrey Tarnovskiy, +4 more
24citations -
Stirring the false vacuum via interacting quantized bubbles on a 5,564-qubit quantum annealer2025 Nature Physics article Computer Science Quantum Computing Algorithms and Architecture Open access
Jaka Vodeb, Jean-Yves Desaules, Andrew Hallam, Andrea Rava, Gregor Humar, Dennis Willsch, +4 more
18citations -
Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Martin Šícho, Yorick J. van Aalst, Mirjam C. W. Huizenga, Darcy N. R. Reynolds, Sohvi Luukkonen, +5 more
16citations -
Extracting patient lifestyle characteristics from Dutch clinical text with BERT models2024 BMC Medical Informatics and Decision Making article Computer Science Machine Learning in Healthcare Open access
Hielke Muizelaar, M. Haas, Koert van Dortmont, Peter van der Putten, Marco René Spruit
16citations -
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design2023 Physical Chemistry Chemical Physics article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Agata Kranjc, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
16citations -
Optimizing With Low Budgets: A Comparison on the Black-Box Optimization Benchmarking Suite and OpenAI Gym2023 IEEE Transactions on Evolutionary Computation article Computer Science Metaheuristic Optimization Algorithms Research Open access
Elena Raponi, Nathanaël Carraz Rakotonirina, Jérémy Rapin, Carola Doerr, Olivier Teytaud
10citations -
Prediction of the Extent of Blood–Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model2025 Pharmaceutical Research article Computer Science Computational Drug Discovery Methods Open access
Berfin Gülave, Helle W. van den Maagdenberg, Luke van Boven, Gerard J. P. van Westen, Elizabeth C. M. de Lange, J. G. Coen van Hasselt
8citations