Not finding it? Sign in to also search OpenAlex live.
-
Multimap Targeted Free Energy Estimation: A Mechanical Embedding QM/MM Scheme For Protein-Ligand Affinities2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Jacques Gay, Andrea Rizzi, Shina Caroline Lynn Kamerlin, Davide Mandelli, Paolo Carloni
0citations -
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 -
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more
5citations -
A Structure-Based Platform for Predicting Chemical-Induced Parkinson’s Disease2026 Chemical Research in Toxicology article Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Emmelie van der Veer, Daan A. Jiskoot, Olivier J. M. Béquignon, Gerard J. P. van Westen, Willem Jespers
0citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization2025 Nature Communications article Computer Science Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
9citations -
Stereochemical optimization of N ,2-substituted cycloalkylamines as norepinephrine reuptake inhibitors2024 RSC Medicinal Chemistry article Computer Science Computational Drug Discovery Methods Open access
Majlen A. Dilweg, Tamara A. M. Mocking, Pantelis Maragkoudakis, Gerard J. P. van Westen, Laura H. Heitman, Adriaan P. IJzerman, +2 more
0citations -
Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Khaled Essa, Kian Noorman van der Dussen, Yao Yao, Bente T.M. Bleijs, Natalia V. Ortiz Zacarı́as, Laura H. Heitman, +4 more
1citations -
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen
118citations -
Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells2020 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access cited by 2 patents
Matthias Barone, Slim Chiha, Jiang Ren, Dominik Albat, Arne Soicke, Stephan Dohmen, +16 more
38citations -
3D reconstruction of ultra-high resolution neurotransmitter receptor atlases in human and non-human primate brains2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Medical Image Segmentation Techniques Open access
Thomas Funck, Konrad Wagstyl, Claude Lepage, Mona Omidyeganeh, P.-J. Toussaint, Katrin Amunts, +3 more
6citations