Papers matching “computational methods” 4,837
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Quantitative systems toxicology: modelling to mechanistically understand and predict drug safety2025 Nature Reviews Drug Discovery review Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Christopher E. Goldring, Giusy Russomanno, Carmen Pin, Panuwat Trairatphisan, Kylie A. Beattie, Ciaran P. Fisher, +36 more
23citations -
AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models2024 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen
20citations -
Evaluating chemical similarity as a measure to identify potential substances of very high concern2020 Regulatory Toxicology and Pharmacology article Computer Science Computational Drug Discovery Methods Open access
Pim N.H. Wassenaar, Emiel Rorije, Martina G. Vijver, Willie J.G.M. Peijnenburg
19citations -
Neural Networks for Survival Prediction in Medicine Using Prognostic Factors: A Review and Critical Appraisal2022 Computational and Mathematical Methods in Medicine article Computer Science Machine Learning in Healthcare Open access
Georgios Kantidakis, Audinga‐Dea Hazewinkel, Marta F. Fiocco
18citations -
REMIX SPH – improving mixing in smoothed particle hydrodynamics simulations using a generalised, material-independent approach2025 Journal of Computational Physics article Engineering Fluid Dynamics Simulations and Interactions Open access
Thomas D. Sandnes, V. R. Eke, Jacob Kegerreis, R. Massey, Sergio Ruiz-Bonilla, Matthieu Schaller, +1 more
16citations -
GraphXForm: graph transformer for computer-aided molecular design2025 Digital Discovery article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Jonathan Pirnay, Jan G. Rittig, Alexander Wolf, Martin Grohe, Jakob Burger, Alexander Mitsos, +1 more
15citations -
Large-Scale Modeling of Sparse Protein Kinase Activity Data2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Sohvi Luukkonen, Erik Meijer, Giovanni A. Tricarico, Johan Hofmans, Pieter F. W. Stouten, Gerard J. P. van Westen, +1 more
14citations -
Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Lindsey Burggraaff, Eelke Bart Lenselink, Willem Jespers, Jesper E. van Engelen, Brandon J. Bongers, Marina Gorostiola González, +5 more
13citations -
System identification and artificial intelligent (AI) modelling of the molten salt electrolysis process for prediction of the anode effect2023 Computational Materials Science article Chemical Engineering Molten salt chemistry and electrochemical processes Open access
Ozan Kaya, Masoud Abedinifar, Dominic Feldhaus, Fabian Diaz, Şeniz Ertuğrul, Bernd G. Friedrich
12citations -
Exploiting Generative Models for Performance Predictions of 3D Car Designs2021 IEEE Symposium Series on Computational Intelligence (SSCI) conference-paper Engineering 3D Shape Modeling and Analysis Open access cited by 3 patents
Sneha Saha, Thiago Rios, Leandro Lei Minku, Bas van Stein, Patricia Wollstadt, Xin Yao, +3 more
11citations -
Cardiovascular imaging research and innovation in 20232024 European Heart Journal - Imaging Methods and Practice article Medicine Cardiac Imaging and Diagnostics Open access
Andrea Barison, Ana Teresa Timóteo, Riccardo Liga, Sonia Borodzicz-Jażdżyk, Saloua El Messaoudi, Christina L. Luong, +6 more
10citations -
People Make Better Edits: Measuring the Efficacy of LLM-Generated Counterfactually Augmented Data for Harmful Language Detection2023 Conference on Empirical Methods in Natural Language Processing (EMNLP) conference-paper Computer Science Hate Speech and Cyberbullying Detection Open access
Indira Sen, Dennis Assenmacher, Mattia Samory, Isabelle Augenstein, Wil M. P. van der Aalst, Claudia Wagner
8citations