Journal of Cheminformatics

Papers
(The H4-Index of Journal of Cheminformatics is 34. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-09-01 to 2024-09-01.)
ArticleCitations
COCONUT online: Collection of Open Natural Products database273
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models265
Molecular representations in AI-driven drug discovery: a review and practical guide254
GNINA 1.0: molecular docking with deep learning227
An open source chemical structure curation pipeline using RDKit210
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning159
ProLIF: a library to encode molecular interactions as fingerprints137
patRoon: open source software platform for environmental mass spectrometry based non-target screening117
MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra70
Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag67
Structure-aware protein solubility prediction from sequence through graph convolutional network and predicted contact map64
PUResNet: prediction of protein-ligand binding sites using deep residual neural network61
Memory-assisted reinforcement learning for diverse molecular de novo design58
Molecular optimization by capturing chemist’s intuition using deep neural networks55
FP-ADMET: a compendium of fingerprint-based ADMET prediction models54
How can SHAP values help to shape metabolic stability of chemical compounds?52
DECIMER: towards deep learning for chemical image recognition49
DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach45
Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets44
Diversity oriented Deep Reinforcement Learning for targeted molecule generation42
DECIMER 1.0: deep learning for chemical image recognition using transformers42
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology41
Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms41
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions40
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study38
A review of optical chemical structure recognition tools37
DTi2Vec: Drug–target interaction prediction using network embedding and ensemble learning37
TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids36
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation35
MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES35
Designing optimized drug candidates with Generative Adversarial Network35
Learning protein-ligand binding affinity with atomic environment vectors34
Chemoinformatics-based enumeration of chemical libraries: a tutorial34
InChI version 1.06: now more than 99.99% reliable34
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