Works matching IS 17582946 AND DT 2024 AND VI 16 AND IP 1
Results: 135
DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00938-6
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- Article
STOUT V2.0: SMILES to IUPAC name conversion using transformer models.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00941-x
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- Article
A comprehensive comparison of deep learning-based compound-target interaction prediction models to unveil guiding design principles.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00913-1
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Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00931-z
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Correction: StreaMD: the toolkit for high-throughput molecular dynamics simulations.
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- 2024
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- Correction Notice
AttenhERG: a reliable and interpretable graph neural network framework for predicting hERG channel blockers.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00940-y
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- Article
Interface-aware molecular generative framework for protein–protein interaction modulators.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00930-0
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MolNexTR: a generalized deep learning model for molecular image recognition.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00926-w
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FlavorMiner: a machine learning platform for extracting molecular flavor profiles from structural data.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00935-9
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- Article
Be aware of overfitting by hyperparameter optimization!
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00934-w
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- Article
Human-in-the-loop active learning for goal-oriented molecule generation.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00924-y
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- Article
Deepmol: an automated machine and deep learning framework for computational chemistry.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00937-7
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- Article
CSearch: chemical space search via virtual synthesis and global optimization.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00936-8
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- Article
Sort & Slice: a simple and superior alternative to hash-based folding for extended-connectivity fingerprints.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00932-y
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- Article
Group graph: a molecular graph representation with enhanced performance, efficiency and interpretability.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00933-x
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- Article
cidalsDB: an AI-empowered platform for anti-pathogen therapeutics research.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00929-7
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- Article
Suitability of large language models for extraction of high-quality chemical reaction dataset from patent literature.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00928-8
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- Article
GTransCYPs: an improved graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitors.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00915-z
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- Article
GT-NMR: a novel graph transformer-based approach for accurate prediction of NMR chemical shifts.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00927-9
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- Article
A systematic review of deep learning chemical language models in recent era.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00916-y
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Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00914-0
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- Article
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00908-y
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- Article
Comparative evaluation of methods for the prediction of protein–ligand binding sites.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00923-z
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- Article
Molecular identification via molecular fingerprint extraction from atomic force microscopy images.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00921-1
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- Article
Protein-small molecule binding site prediction based on a pre-trained protein language model with contrastive learning.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00920-2
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StreaMD: the toolkit for high-throughput molecular dynamics simulations.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00918-w
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- Article
Quantitative structure–activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00917-x
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Searching chemical databases in the pre-history of cheminformatics.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00919-9
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- Article
Accurate prediction of protein–ligand interactions by combining physical energy functions and graph-neural networks.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00912-2
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Milestones in chemoinformatics: global view of the field.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00922-0
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- Article
A comprehensive comparison of deep learning-based compound-target interaction prediction models to unveil guiding design principles.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00913-1
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- Article
Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00911-3
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Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00904-2
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- Article
MEF-AlloSite: an accurate and robust Multimodel Ensemble Feature selection for the Allosteric Site identification model.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00882-5
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- Article
Large-scale annotation of biochemically relevant pockets and tunnels in cognate enzyme–ligand complexes.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00907-z
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- Article
Bitter peptide prediction using graph neural networks.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00909-x
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- Article
Data mining of PubChem bioassay records reveals diverse OXPHOS inhibitory chemotypes as potential therapeutic agents against ovarian cancer.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00906-0
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- Article
MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00888-z
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- Article
Building shape-focused pharmacophore models for effective docking screening.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00857-6
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- Article
An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00890-5
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- Article
Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00886-1
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- Article
Reproducible MS/MS library cleaning pipeline in matchms.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00878-1
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- Article
Insights into predicting small molecule retention times in liquid chromatography using deep learning.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00905-1
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- Article
A multi-view feature representation for predicting drugs combination synergy based on ensemble and multi-task attention models.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00903-3
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- Article
Combining graph neural networks and transformers for few-shot nuclear receptor binding activity prediction.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00902-4
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- Article
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00901-5
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- Article
RAIChU: automating the visualisation of natural product biosynthesis.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00898-x
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- Article
EC-Conf: A ultra-fast diffusion model for molecular conformation generation with equivariant consistency.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00893-2
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Evaluating the generalizability of graph neural networks for predicting collision cross section.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00899-w
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BuildAMol: a versatile Python toolkit for fragment-based molecular design.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00900-6
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- Article