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Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods
Ksenia Korshunova, Zeineb Si Chaib, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Paolo Carloni
16citations -
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 -
OpenFermion: the electronic structure package for quantum computers2020 Quantum Science and Technology article Computer Science Quantum Computing Algorithms and Architecture Open access
Jarrod R. McClean, Nicholas C. Rubin, Kevin J. Sung, Ian Kivlichan, Xavier Bonet-Monroig, Yudong Cao, +28 more
466citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson2022 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres‐Pawlis, Ulrich Schatzschneider
27citations -
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 -
Linking Between Molecular and Biodiversity Data: A BiCIKL Perspective2024 Biodiversity Information Science and Standards article Computer Science Research Data Management Practices Open access
Joana Paupério, Vikas Gupta, Vishnukumar Balavenkataraman Kadhirvelu, Kessy Abarenkov, Wouter Addink, Donat Agosti, +13 more
0citations