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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 -
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, +10 more
14citations -
Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Brandon J. Bongers, Hubert J. Sijben, Peter B. R. Hartog, Andrey Tarnovskiy, Adriaan P. IJzerman, Laura H. Heitman, +1 more
8citations -
3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more
6citations -
Hacking Infrastructures Together: Towards better interoperability of infrastructures2021 Biodiversity Information Science and Standards article Computer Science Research Data Management Practices Open access
Sofie Meeus, Wouter Addink, Donat Agosti, Christos Arvanitidis, Mariya Dimitrova, Juan Miguel González-Aranda, +8 more
0citations