Works matching IS 17582946 AND DT 2022 AND VI 14
Results: 96
TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00670-z
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Investigation of the structure-odor relationship using a Transformer model.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00671-y
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Human-in-the-loop assisted de novo molecular design.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00667-8
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Visualizing chemical space networks with RDKit and NetworkX.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00664-x
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ReMODE: a deep learning-based web server for target-specific drug design.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00665-w
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An algorithm to classify homologous series within compound datasets.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00663-y
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ReMODE: a deep learning-based web server for target-specific drug design.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00665-w
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Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00666-9
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Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00661-0
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MDDI-SCL: predicting multi-type drug-drug interactions via supervised contrastive learning.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00659-8
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Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00657-w
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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00656-x
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- Article
Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00658-9
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- Article
Development of machine learning classifiers to predict compound activity on prostate cancer cell lines.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00647-y
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Correction : Random-forest model for drug–target interaction prediction via Kullback–Leibler divergence.
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- 2022
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- Correction Notice
VGSC-DB: an online database of voltage-gated sodium channels.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00655-y
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One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00654-z
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DrugTax: package for drug taxonomy identification and explainable feature extraction.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00649-w
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Implementation of a soft grading system for chemistry in a Moodle plugin.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00645-0
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A fingerprints based molecular property prediction method using the BERT model.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00650-3
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Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00652-1
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Improving VAE based molecular representations for compound property prediction.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00648-x
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Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00646-z
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Random-forest model for drug–target interaction prediction via Kullbeck–Leibler divergence.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00644-1
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TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00640-5
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Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00643-2
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An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00587-7
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What makes a reaction network "chemical"?
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00621-8
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Machine learning for identification of silylated derivatives from mass spectra.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00636-1
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Review of techniques and models used in optical chemical structure recognition in images and scanned documents.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00642-3
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From theory to experiment: transformer-based generation enables rapid discovery of novel reactions.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00638-z
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Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00641-4
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FPocketWeb: protein pocket hunting in a web browser.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00637-0
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FPocketWeb: protein pocket hunting in a web browser.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00637-0
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European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00614-7
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Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00639-y
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Using Jupyter Notebooks for re-training machine learning models.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00635-2
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Chemical named entity recognition in the texts of scientific publications using the naïve Bayes classifier approach.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00633-4
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Designing optimized drug candidates with Generative Adversarial Network.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00623-6
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Correction to: Designing optimized drug candidates with Generative Adversarial Network.
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- 2022
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- Correction Notice
Designing optimized drug candidates with Generative Adversarial Network.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00623-6
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- Article
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00634-3
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Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00628-1
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Confidence bands and hypothesis tests for hit enrichment curves.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00629-0
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SimVec: predicting polypharmacy side effects for new drugs.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00632-5
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Machine intelligence-driven framework for optimized hit selection in virtual screening.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00630-7
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Predicting protein network topology clusters from chemical structure using deep learning.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00622-7
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In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00626-3
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Blood–brain barrier penetration prediction enhanced by uncertainty estimation.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00619-2
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BitterMatch: recommendation systems for matching molecules with bitter taste receptors.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00612-9
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