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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 -
Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L2021 International Journal of Molecular Sciences article Computer Science Computational Drug Discovery Methods Open access
Elisa Costanzi, Maria Kuzikov, Francesca Esposito, Simone Albani, Nicola Demitri, Barbara Giabbai, +5 more
91citations -
Design thinking and creativity of colocated versus globally distributed software developers2021 RWTH Publications (RWTH Aachen) conference-paper Computer Science Software Engineering Techniques and Practices Open access
Rodi Jolak, Andreas Wortmann, Grischa Liebel, Eric Umuhoza, Michel R. V. Chaudron
6citations -
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
12citations -
Large Language Models and Evolutionary Computation: A Critical Review of Bidirectional Interaction, Automated Algorithm Design, and Co-Adaptive Systems2025 arXiv (Cornell University) preprint Computer Science Metaheuristic Optimization Algorithms Research Open access
Dikshit Chauhan, Bapi Dutta, Indu Bala, Bas van Stein, Thomas Bäck
0citations