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Janna Hastings , Martin Glauer , Adel Memariani , Fabian Neuhaus , Till Mossakowski : Learning chemistry: exploring the suitability of machine learning for the task of structure-based chemical ontology classification. J. Cheminformatics 13 (1 ) : 23 (2021 )export record
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journals/jcheminf/HeYSNBTCE21 share record
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Jiazhen He , Huifang You , Emil Sandström , Eva Nittinger , Esben Jannik Bjerrum , Christian Tyrchan , Werngard Czechtizky , Ola Engkvist : Molecular optimization by capturing chemist's intuition using deep neural networks. J. Cheminformatics 13 (1 ) : 26 (2021 )export record
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journals/jcheminf/HelmusLWVS21 share record
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Rick Helmus , Thomas L. ter Laak , Annemarie P. van Wezel , Pim de Voogt , Emma Schymanski : patRoon: open source software platform for environmental mass spectrometry based non-target screening. J. Cheminformatics 13 (1 ) : 1 (2021 )export record
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journals/jcheminf/HuJWZY21 share record
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Fan Hu , Jiaxin Jiang , Dongqi Wang , Muchun Zhu , Peng Yin : Multi-PLI: interpretable multi-task deep learning model for unifying protein-ligand interaction datasets. J. Cheminformatics 13 (1 ) : 30 (2021 )share record
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Bingyin Hu , Anqi Lin , L. Catherine Brinson : ChemProps: A RESTful API enabled database for composite polymer name standardization. J. Cheminformatics 13 (1 ) : 22 (2021 )export record
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journals/jcheminf/HuangTNJB21 share record
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Yu-Chieh Huang , Pierre Tremouilhac , An Nguyen , Nicole Jung , Stefan Bräse : ChemSpectra: a web-based spectra editor for analytical data. J. Cheminformatics 13 (1 ) : 8 (2021 )export record
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journals/jcheminf/HuberBHR21 share record
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Florian Huber , Sven van der Burg , Justin J. J. van der Hooft , Lars Ridder : MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra. J. Cheminformatics 13 (1 ) : 84 (2021 )export record
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journals/jcheminf/JiHZZMLW21 share record
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Beihong Ji , Xibing He , Yuzhao Zhang , Jingchen Zhai , Viet Hoang Man , Shuhan Liu , Junmei Wang : Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities. J. Cheminformatics 13 (1 ) : 11 (2021 )export record
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journals/jcheminf/JiangWHCLWSCWH21 share record
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Dejun Jiang , Zhenxing Wu , Chang-Yu Hsieh , Guangyong Chen , Ben Liao , Zhe Wang , Chao Shen , Dong-Sheng Cao , Jian Wu , Tingjun Hou : Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models. J. Cheminformatics 13 (1 ) : 12 (2021 )export record
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journals/jcheminf/KalashWSBCGLB21 share record
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Leen Kalash , Ian Winfield , Dewi Safitri , Marcel Bermudez , Sabrina Carvalho , Robert C. Glen , Graham Ladds , Andreas Bender : Structure-based identification of dual ligands at the A2A R and PDE10A with anti-proliferative effects in lung cancer cell-lines. J. Cheminformatics 13 (1 ) : 17 (2021 )export record
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journals/jcheminf/KandelTC21 share record
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Jeevan Kandel , Hilal Tayara , Kil To Chong : PUResNet: prediction of protein-ligand binding sites using deep residual neural network. J. Cheminformatics 13 (1 ) : 65 (2021 )export record
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journals/jcheminf/KarimLBS21 share record
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Abdul Karim , Matthew Lee , Thomas Balle , Abdul Sattar : CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles. J. Cheminformatics 13 (1 ) : 60 (2021 )export record
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journals/jcheminf/KlimenkoC21 share record
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Kyrylo Klimenko , Gonçalo V. S. M. Carrera : QSPR modeling of selectivity at infinite dilution of ionic liquids. J. Cheminformatics 13 (1 ) : 83 (2021 )export record
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journals/jcheminf/KohlbacherLS21 share record
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Stefan M. Kohlbacher , Thierry Langer , Thomas Seidel : QPHAR: quantitative pharmacophore activity relationship: method and validation. J. Cheminformatics 13 (1 ) : 57 (2021 )export record
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Scott S. Kolmar , Christopher M. Grulke : The effect of noise on the predictive limit of QSAR models. J. Cheminformatics 13 (1 ) : 92 (2021 )export record
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Surendra Kumar , Mi-Hyun Kim : SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptors. J. Cheminformatics 13 (1 ) : 28 (2021 )export record
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journals/jcheminf/KuwaharaG21 share record
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Hiroyuki Kuwahara , Xin Gao : Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach. J. Cheminformatics 13 (1 ) : 27 (2021 )export record
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journals/jcheminf/KwonL21 share record
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Yongbeom Kwon , Juyong Lee : MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES. J. Cheminformatics 13 (1 ) : 24 (2021 )export record
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journals/jcheminf/LeguyGCM21 share record
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Jules Leguy , Marta Glavatskikh , Thomas Cauchy , Benoit Da Mota : Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization. J. Cheminformatics 13 (1 ) : 76 (2021 )share record
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Hyuntae Lim , YounJoon Jung : MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning. J. Cheminformatics 13 (1 ) : 56 (2021 )export record
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journals/jcheminf/LiuSPNFWRB21 share record
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Guannan Liu , Manali Singha , Limeng Pu , Prasanga Neupane , Joseph Feinstein , Hsiao-Chun Wu , J. Ramanujam , Michal Brylinski : GraphDTI: A robust deep learning predictor of drug-target interactions from multiple heterogeneous data. J. Cheminformatics 13 (1 ) : 58 (2021 )export record
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Xuhan Liu , Kai Ye , Herman W. T. van Vlijmen , Michael T. M. Emmerich , Adriaan P. IJzerman , Gerard J. P. van Westen : DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology. J. Cheminformatics 13 (1 ) : 85 (2021 )export record
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journals/jcheminf/ManelfiGTCFLB21 share record
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Candida Manelfi , Marica Gemei , Carmine Talarico , Carmen Cerchia , Anna Fava , Filippo Lunghini , Andrea Rosario Beccari : "Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool. J. Cheminformatics 13 (1 ) : 54 (2021 )export record
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Mariia Matveieva , Pavel G. Polishchuk : Benchmarks for interpretation of QSAR models. J. Cheminformatics 13 (1 ) : 41 (2021 )export record
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Andrew T. McNutt , Paul G. Francoeur , Rishal Aggarwal , Tomohide Masuda , Rocco Meli , Matthew Ragoza , Jocelyn Sunseri , David Ryan Koes : GNINA 1.0: molecular docking with deep learning. J. Cheminformatics 13 (1 ) : 43 (2021 )export record
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Rocco Meli , Andrew Anighoro , Michael J. Bodkin , Garrett M. Morris , Philip C. Biggin : Learning protein-ligand binding affinity with atomic environment vectors. J. Cheminformatics 13 (1 ) : 59 (2021 )export record
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journals/jcheminf/MervinTABBE21 share record
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Lewis H. Mervin , Maria-Anna Trapotsi , Avid M. Afzal , Ian P. Barrett , Andreas Bender , Ola Engkvist : Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty. J. Cheminformatics 13 (1 ) : 62 (2021 )export record
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Ramón Alain Miranda-Quintana , Dávid Bajusz , Anita Rácz , Károly Héberger : Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics† . J. Cheminformatics 13 (1 ) : 32 (2021 )export record
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Ramón Alain Miranda-Quintana , Anita Rácz , Dávid Bajusz , Károly Héberger : Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection. J. Cheminformatics 13 (1 ) : 33 (2021 )export record
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journals/jcheminf/MordalskiWPKB21 share record
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Stefan Mordalski , Agnieszka Wojtuch , Igor T. Podolak , Rafal Kurczab , Andrzej J. Bojarski : 2D SIFt: a matrix of ligand-receptor interactions. J. Cheminformatics 13 (1 ) : 66 (2021 )