Works in Journal of Cheminformatics, 2025, Vol 17, Issue 1
Results: 32
The specification game: rethinking the evaluation of drug response prediction for precision oncology.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00972-y
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Accelerating the inference of string generation-based chemical reaction models for industrial applications.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00974-w
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Fifteen years of ChEMBL and its role in cheminformatics and drug discovery.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00963-z
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CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00976-8
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Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00964-y
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Syn-MolOpt: a synthesis planning-driven molecular optimization method using data-derived functional reaction templates.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00975-9
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GNINA 1.3: the next increment in molecular docking with deep learning.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00973-x
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Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00970-0
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Improving route development using convergent retrosynthesis planning.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00953-1
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Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00960-2
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kMoL: an open-source machine and federated learning library for drug discovery.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00967-9
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DrugDiff: small molecule diffusion model with flexible guidance towards molecular properties.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00965-x
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Predictive modeling of biodegradation pathways using transformer architectures.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00969-7
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ROASMI: accelerating small molecule identification by repurposing retention data.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00968-8
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FluoBase: a fluorinated agents database.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00949-x
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Positional embeddings and zero-shot learning using BERT for molecular-property prediction.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00959-9
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Barlow Twins deep neural network for advanced 1D drug–target interaction prediction.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00952-2
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hERGAT: predicting hERG blockers using graph attention mechanism through atom- and molecule-level interaction analyses.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00957-x
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Improving drug repositioning with negative data labeling using large language models.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00962-0
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APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00961-1
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MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00950-4
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AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00945-7
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PretoxTM: a text mining system for extracting treatment-related findings from preclinical toxicology reports.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00925-x
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The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00955-z
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StreamChol: a web-based application for predicting cholestasis.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00943-9
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Matched pairs demonstrate robustness against inter-assay variability.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00956-y
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One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00948-y
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Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00951-3
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Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00946-0
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ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00947-z
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CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00944-8
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Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00939-5
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