Journal of Cheminformatics View Homepage


Ontology type: schema:Periodical      Open Access: True


Journal Info

START YEAR

2009

PUBLISHER

Springer International Publishing

LANGUAGE

en

HOMEPAGE

https://jcheminf.biomedcentral.com/

Recent publications latest 20 shown

  • 2022-11-15 MDDI-SCL: predicting multi-type drug-drug interactions via supervised contrastive learning
  • 2022-11-10 Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)
  • 2022-11-10 Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions
  • 2022-11-08 Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors
  • 2022-11-08 Development of machine learning classifiers to predict compound activity on prostate cancer cell lines
  • 2022-11-02 Correction : Random-forest model for drug–target interaction prediction via Kullback–Leibler divergence
  • 2022-11-01 VGSC-DB: an online database of voltage-gated sodium channels
  • 2022-10-29 One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data
  • 2022-10-27 DrugTax: package for drug taxonomy identification and explainable feature extraction
  • 2022-10-26 Implementation of a soft grading system for chemistry in a Moodle plugin
  • 2022-10-21 A fingerprints based molecular property prediction method using the BERT model
  • 2022-10-17 Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules
  • 2022-10-14 Improving VAE based molecular representations for compound property prediction
  • 2022-10-03 Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation
  • 2022-10-03 Random-forest model for drug–target interaction prediction via Kullback–Leibler divergence
  • 2022-09-28 TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
  • 2022-09-27 Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator
  • 2022-09-22 An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts
  • 2022-09-19 What makes a reaction network “chemical”?
  • 2022-09-15 Machine learning for identification of silylated derivatives from mass spectra
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