- Alexander Kensert, Gert Desmet, Deirdre Cabooter. MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras. Journal of Computer-Aided Molecular Design, 39(1):3, December 2025.
- Menghan Guo, Zengpeng Li, Xuejin Deng, Ding Luo, Jingyi Yang, Yingjun Chen, Weiwei Xue. ConoDL: a deep learning framework for rapid generation and prediction of conotoxins. Journal of Computer-Aided Molecular Design, 39(1):4, December 2025.
- J. Blumenstein, H. Dostálová, L. Rucká, V. Stepánek, T. Busche, J. Kalinowski, M. Pátek, I. Barvík. H deciphered using computer modeling and point mutagenesis. Journal of Computer-Aided Molecular Design, 39(1):1, December 2025.
- Sophia M. N. Hönig, Torben Gutermuth, Christiane Ehrt, Christian Lemmen, Matthias Rarey. Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays. Journal of Computer-Aided Molecular Design, 39(1):2, December 2025.
- Hui Zhang, Hua-Zhao Qi, Ya-Juan Li, Xiu-Yun Shi, Mei-Ling Hu, Xiang-Long Chen, Yuan Li. Identification of novel inhibitors targeting PI3Kα via ensemble-based virtual screening method, biological evaluation and molecular dynamics simulation. Journal of Computer-Aided Molecular Design, 38(1):37, December 2024.
- Daniel K. Gehlhaar, Daniel J. Mermelstein. FitScore: a fast machine learning-based score for 3D virtual screening enrichment. Journal of Computer-Aided Molecular Design, 38(1):29, December 2024.
- Robert X. Song, Marc C. Nicklaus, Nadya I. Tarasova. Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries. Journal of Computer-Aided Molecular Design, 38(1):22, December 2024.
- Ann E. Cleves, Himani Tandon, Ajay N. Jain. Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands. Journal of Computer-Aided Molecular Design, 38(1):33, December 2024.
- Tugay Direk, Osman Doluca. Computational Identification and Illustrative Standard for Representation of Unimolecular G-Quadruplex Secondary Structures (CIIS-GQ). Journal of Computer-Aided Molecular Design, 38(1):35, December 2024.
- Aaron D. Danilack, Callum J. Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde, Hagen Munkler, Viktor Hornak, José S. Duca. Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. Journal of Computer-Aided Molecular Design, 38(1):21, December 2024.