Works in Journal of Cheminformatics, 2023, Vol 15, Issue 1
Results: 131
Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00790-0
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AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00791-z
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SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00787-9
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A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00780-2
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Ilm-NMR-P31: an open-access <sup>31</sup>P nuclear magnetic resonance database and data-driven prediction of <sup>31</sup>P NMR shifts.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00792-y
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Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00794-w
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HybridGCN for protein solubility prediction with adaptive weighting of multiple features.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00788-8
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PDBe CCDUtils: an RDKit-based toolkit for handling and analysing small molecules in the Protein Data Bank.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00786-w
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Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00782-0
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EMNPD: a comprehensive endophytic microorganism natural products database for prompt the discovery of new bioactive substances.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00779-9
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NMR shift prediction from small data quantities.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00785-x
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An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00784-y
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On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00781-1
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YoDe-Segmentation: automated noise-free retrieval of molecular structures from scientific publications.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00783-z
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BBB-PEP-prediction: improved computational model for identification of blood–brain barrier peptides using blending position relative composition specific features and ensemble modeling.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00773-1
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Art driven by visual representations of chemical space.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00770-4
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rMSIfragment: improving MALDI-MSI lipidomics through automated in-source fragment annotation.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00756-2
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Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00755-3
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Correction: MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks.
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- 2023
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- Correction Notice
LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00754-4
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MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00764-2
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Extended study on atomic featurization in graph neural networks for molecular property prediction.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00751-7
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DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00738-4
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HD_BPMDS: a curated binary pattern multitarget dataset of Huntington's disease–targeting agents.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00775-z
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Prediction of organic compound aqueous solubility using machine learning: a comparison study of descriptor-based and fingerprints-based models.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00752-6
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Paths to cheminformatics: Q&A with Nathaniel Charest.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00750-8
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Exploring the known chemical space of the plant kingdom: insights into taxonomic patterns, knowledge gaps, and bioactive regions.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00778-w
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Continuous symmetry and chirality measures: approximate algorithms for large molecular structures.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00777-x
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Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00753-5
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Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00776-y
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DeepSA: a deep-learning driven predictor of compound synthesis accessibility.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00771-3
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EasyDock: customizable and scalable docking tool.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00772-2
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DeepDelta: predicting ADMET improvements of molecular derivatives with deep learning.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00769-x
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- Article
Art driven by visual representations of chemical space.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00770-4
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- Article
Prediction of organic compound aqueous solubility using machine learning: a comparison study of descriptor-based and fingerprints-based models.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00752-6
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- Article
Cheminformatics Microservice: unifying access to open cheminformatics toolkits.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00762-4
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Pmf-cpi: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00767-z
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Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00768-y
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Bloom filters for molecules.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00765-1
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- Article
MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00764-2
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- Publication type:
- Article
Paths to cheminformatics: Q&A with Nathaniel Charest.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00750-8
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- Publication type:
- Article
Paths to cheminformatics: Q&A with Ann M. Richard.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00749-1
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- Article
ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00766-0
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Reliable and accurate prediction of basic pKa values in nitrogen compounds: the pKa shift in supramolecular systems as a case study.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00763-3
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A molecule perturbation software library and its application to study the effects of molecular design constraints.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00761-5
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Probabilistic generative transformer language models for generative design of molecules.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00759-z
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Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00760-6
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Mass-Suite: a novel open-source python package for high-resolution mass spectrometry data analysis.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00741-9
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School of cheminformatics in Latin America.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00758-0
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- Article
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding.
- Published in:
- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00755-3
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- Publication type:
- Article