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ORCIDJournal of Cheminformatics, Volume 17
Volume 17, Number 1, December 2025
- Vincenzo Vigna, Tânia F. G. G. Cova, A. A. C. C. Pais, Emilia Sicilia:
Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning. 1 - Zishuo Zeng, Jin Guo, Jiao Jin, Xiaozhou Luo:
CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions. 2 - Dong Wang, Jieyu Jin, Guqin Shi, Jingxiao Bao, Zheng Wang, Shimeng Li, Peichen Pan, Dan Li, Yu Kang, Tingjun Hou:
ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction. 3 - Matteo P. Ferla, Ruben Sanchez-Garcia, Rachael Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane:
Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding-based methodology. 4 - Atsushi Yoshimori, Jürgen Bajorath:
Context-dependent similarity analysis of analogue series for structure-activity relationship transfer based on a concept from natural language processing. 5 - Jean-Louis Reymond:
Chemical space as a unifying theme for chemistry. 6 - James Wellnitz, Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene N. Muratov, Alexander Tropsha, Alexey V. Zakharov:
One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening. 7 - Jochem Nelen, Horacio Pérez Sánchez, Hans De Winter, Dries Van Rompaey:
Matched pairs demonstrate robustness against inter-assay variability. 8 - Pablo Rodríguez-Belenguer, Emilio Soria-Olivas, Manuel Pastor:
StreamChol: a web-based application for predicting cholestasis. 9 - Farjana Tasnim Mukta, Md Masud Rana, Avery Meyer, Sally Ellingson, Duc Duy Nguyen:
The algebraic extended atom-type graph-based model for precise ligand-receptor binding affinity prediction. 10
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