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47.6K(top 10%)
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87(top 5%)
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9.0(top 2%)
impact factor
1.4K
all documents
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194(top 5%)
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Top Articles

#TitleJournalYearCitations
1Avogadro: an advanced semantic chemical editor, visualization, and analysis platformJournal of Cheminformatics20126,063
2Open Babel: An open chemical toolboxJournal of Cheminformatics20116,039
3TCMSP: a database of systems pharmacology for drug discovery from herbal medicinesJournal of Cheminformatics20142,919
4Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributionsJournal of Cheminformatics2009786
5ClassyFire: automated chemical classification with a comprehensive, computable taxonomyJournal of Cheminformatics2016779
6Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?Journal of Cheminformatics2015775
7The CompTox Chemistry Dashboard: a community data resource for environmental chemistryJournal of Cheminformatics2017674
8MetFrag relaunched: incorporating strategies beyond in silico fragmentationJournal of Cheminformatics2016665
9Molecular de-novo design through deep reinforcement learningJournal of Cheminformatics2017665
10Mordred: a molecular descriptor calculatorJournal of Cheminformatics2018622
11Cross-validation pitfalls when selecting and assessing regression and classification modelsJournal of Cheminformatics2014618
12Organization of GC/MS and LC/MS metabolomics data into chemical librariesJournal of Cheminformatics2010548
13InChI, the IUPAC International Chemical IdentifierJournal of Cheminformatics2015508
14Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDockJournal of Cheminformatics2009445
15ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET databaseJournal of Cheminformatics2018431
16CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structuresJournal of Cheminformatics2011402
17InChI - the worldwide chemical structure identifier standardJournal of Cheminformatics2013342
18OPERA models for predicting physicochemical properties and environmental fate endpointsJournal of Cheminformatics2018326
19Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystalsJournal of Cheminformatics2016292
20The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searchingJournal of Cheminformatics2017275
21BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identificationJournal of Cheminformatics2019269
22Drug repositioning: a machine-learning approach through data integrationJournal of Cheminformatics2013263
23MOLE 2.0: advanced approach for analysis of biomacromolecular channelsJournal of Cheminformatics2013262
24Open-source platform to benchmark fingerprints for ligand-based virtual screeningJournal of Cheminformatics2013243
25Review on natural products databases: where to find data in 2020Journal of Cheminformatics2020243
26ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computationJournal of Cheminformatics2015235
27SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machinesJournal of Cheminformatics2017227
28COCONUT online: Collection of Open Natural Products databaseJournal of Cheminformatics2021223
29Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark setJournal of Cheminformatics2017219
30Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based modelsJournal of Cheminformatics2021214
31P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structureJournal of Cheminformatics2018213
32Confab - Systematic generation of diverse low-energy conformersJournal of Cheminformatics2011211
33Molecular generative model based on conditional variational autoencoder for de novo molecular designJournal of Cheminformatics2018208
34JSME: a free molecule editor in JavaScriptJournal of Cheminformatics2013204
35tmChem: a high performance approach for chemical named entity recognition and normalizationJournal of Cheminformatics2015203
36Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity dataJournal of Cheminformatics2017202
37Molecular representations in AI-driven drug discovery: a review and practical guideJournal of Cheminformatics2020200
38A de novo molecular generation method using latent vector based generative adversarial networkJournal of Cheminformatics2019198
39A review of computational drug repositioning: strategies, approaches, opportunities, challenges, and directionsJournal of Cheminformatics2020194
40Multi-objective de novo drug design with conditional graph generative modelJournal of Cheminformatics2018193
41GNINA 1.0: molecular docking with deep learningJournal of Cheminformatics2021185
42Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChIJournal of Cheminformatics2012179
43CHEMDNER: The drugs and chemical names extraction challengeJournal of Cheminformatics2015179
44DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphismJournal of Cheminformatics2019174
45MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomicsJournal of Cheminformatics2015172
46The CHEMDNER corpus of chemicals and drugs and its annotation principlesJournal of Cheminformatics2015166
47An open source chemical structure curation pipeline using RDKitJournal of Cheminformatics2020166
48Building attention and edge message passing neural networks for bioactivity and physical–chemical property predictionJournal of Cheminformatics2020165
49Randomized SMILES strings improve the quality of molecular generative modelsJournal of Cheminformatics2019162
50Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pocketsJournal of Cheminformatics2015160