Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
Authors (first, second and last of 5)
Volume 15, issue 1, December 2023
124 articles in this issue
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A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
Authors (first, second and last of 7)
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Ilm-NMR-P31: an open-access 31P nuclear magnetic resonance database and data-driven prediction of 31P NMR shifts
Authors (first, second and last of 8)
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Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets
Authors (first, second and last of 4)
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AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data
Authors (first, second and last of 7)
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SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches
Authors (first, second and last of 6)
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HybridGCN for protein solubility prediction with adaptive weighting of multiple features
Authors (first, second and last of 5)
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PDBe CCDUtils: an RDKit-based toolkit for handling and analysing small molecules in the Protein Data Bank
Authors (first, second and last of 10)
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Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta
Authors (first, second and last of 11)
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EMNPD: a comprehensive endophytic microorganism natural products database for prompt the discovery of new bioactive substances
Authors (first, second and last of 14)
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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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YoDe-Segmentation: automated noise-free retrieval of molecular structures from scientific publications
Authors (first, second and last of 5)
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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
Authors (first, second and last of 4)
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HD_BPMDS: a curated binary pattern multitarget dataset of Huntington’s disease–targeting agents
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Exploring the known chemical space of the plant kingdom: insights into taxonomic patterns, knowledge gaps, and bioactive regions
Authors (first, second and last of 6)
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Continuous symmetry and chirality measures: approximate algorithms for large molecular structures
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Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction
Authors (first, second and last of 4)
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Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph
Authors (first, second and last of 4)
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DeepSA: a deep-learning driven predictor of compound synthesis accessibility
Authors (first, second and last of 4)
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DeepDelta: predicting ADMET improvements of molecular derivatives with deep learning
Authors (first, second and last of 4)
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Prediction of organic compound aqueous solubility using machine learning: a comparison study of descriptor-based and fingerprints-based models
Authors (first, second and last of 7)
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Cheminformatics Microservice: unifying access to open cheminformatics toolkits
Authors (first, second and last of 5)
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PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions
Authors (first, second and last of 6)
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ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks
Authors (first, second and last of 8)
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Probabilistic generative transformer language models for generative design of molecules
Authors (first, second and last of 5)
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Mass-Suite: a novel open-source python package for high-resolution mass spectrometry data analysis
Authors (first, second and last of 7)
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Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors
Authors (first, second and last of 5)
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Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists
Authors (first, second and last of 6)
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Integrating synthetic accessibility with AI-based generative drug design
Authors (first, second and last of 8)
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Extended study on atomic featurization in graph neural networks for molecular property prediction
Authors (first, second and last of 4)
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rMSIfragment: improving MALDI-MSI lipidomics through automated in-source fragment annotation
Authors (first, second and last of 8)
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LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP
Authors (first, second and last of 14)
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Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification
Authors (first, second and last of 7)
