TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine
Authors (first, second and last of 7)
Volume 14, issue 1, December 2022
89 articles in this issue
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An algorithm to classify homologous series within compound datasets
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ReMODE: a deep learning-based web server for target-specific drug design
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Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder
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Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds
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MDDI-SCL: predicting multi-type drug-drug interactions via supervised contrastive learning
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Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions
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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)
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Implementation of a soft grading system for chemistry in a Moodle plugin
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A fingerprints based molecular property prediction method using the BERT model
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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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Improving VAE based molecular representations for compound property prediction
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Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation
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TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
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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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Machine learning for identification of silylated derivatives from mass spectra
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From theory to experiment: transformer-based generation enables rapid discovery of novel reactions
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Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions
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European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials
Authors (first, second and last of 14)
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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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Chemical named entity recognition in the texts of scientific publications using the naïve Bayes classifier approach
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Using Jupyter Notebooks for re-training machine learning models
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Correction to: Designing optimized drug candidates with Generative Adversarial Network
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Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation
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Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski
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Predicting protein network topology clusters from chemical structure using deep learning
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In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network
Authors (first, second and last of 7)
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BitterMatch: recommendation systems for matching molecules with bitter taste receptors
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Blood–brain barrier penetration prediction enhanced by uncertainty estimation
Authors (first, second and last of 12)
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LigninGraphs: lignin structure determination with multiscale graph modeling
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SwinOCSR: end-to-end optical chemical structure recognition using a Swin Transformer
Authors (first, second and last of 5)
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Designing optimized drug candidates with Generative Adversarial Network
Authors (first, second and last of 10)
