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Publication search results
found 100 matches
- 2021
- Rosa Aghdam, Mahnaz Habibi, Golnaz Taheri:
Using informative features in machine learning based method for COVID-19 drug repurposing. J. Cheminformatics 13(1): 70 (2021) - Péter Árendás, Tibor Furtenbacher, Attila G. Császár:
Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states. J. Cheminformatics 13(1): 67 (2021) - Xinyu Bai, Yuxin Yin:
Exploration and augmentation of pharmacological space via adversarial auto-encoder model for facilitating kinase-centric drug development. J. Cheminformatics 13(1): 95 (2021) - Márcia Barros, André Moitinho, Francisco M. Couto:
Hybrid semantic recommender system for chemical compounds in large-scale datasets. J. Cheminformatics 13(1): 15 (2021) - Carl E. Belle, Vural Aksakalli, Salvy P. Russo:
A machine learning platform for the discovery of materials. J. Cheminformatics 13(1): 42 (2021) - Francois Berenger, Koji Tsuda:
Molecular generation by Fast Assembly of (Deep)SMILES fragments. J. Cheminformatics 13(1): 88 (2021) - Andrew E. Blanchard, Christopher B. Stanley, Debsindhu Bhowmik:
Using GANs with adaptive training data to search for new molecules. J. Cheminformatics 13(1): 14 (2021) - Nicolas Bosc, Eloy Felix, Ricardo Arcila, David Mendez, Martin R. Saunders, Darren V. S. Green, Jason Ochoada, Anang A. Shelat, Eric J. Martin, Preeti Iyer, Ola Engkvist, Andreas Verras, James Duffy, Jeremy N. Burrows, J. Mark F. Gardner, Andrew R. Leach:
MAIP: a web service for predicting blood-stage malaria inhibitors. J. Cheminformatics 13(1): 13 (2021) - Cédric Bouysset, Sébastien Fiorucci:
ProLIF: a library to encode molecular interactions as fingerprints. J. Cheminformatics 13(1): 72 (2021) - Alice Capecchi, Jean-Louis Reymond:
Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning. J. Cheminformatics 13(1): 82 (2021) - Jiarui Chen, Yain-Whar Si, Chon-Wai Un, Shirley W. I. Siu:
Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network. J. Cheminformatics 13(1): 93 (2021) - Jianwen Chen, Shuangjia Zheng, Huiying Zhao, Yuedong Yang:
Structure-aware protein solubility prediction from sequence through graph convolutional network and predicted contact map. J. Cheminformatics 13(1): 7 (2021) - Giovanni Cincilla, Simone Masoni, Jascha Blobel:
Individual and collective human intelligence in drug design: evaluating the search strategy. J. Cheminformatics 13(1): 80 (2021) - Ivan Cmelo, Milan Vorsilák, Daniel Svozil:
Profiling and analysis of chemical compounds using pointwise mutual information. J. Cheminformatics 13(1): 3 (2021) - Bryan Dafniet, Natacha Cerisier, Batiste Boezio, Anaelle Clary, Pierre Ducrot, Thierry Dorval, Arnaud Gohier, David Brown, Karine Audouze, Olivier Taboureau:
Development of a chemogenomics library for phenotypic screening. J. Cheminformatics 13(1): 91 (2021) - Bakary N'tji Diallo, Michael Glenister, Thommas M. Musyoka, Kevin A. Lobb, Özlem Tastan Bishop:
SANCDB: an update on South African natural compounds and their readily available analogs. J. Cheminformatics 13(1): 37 (2021) - Merveille K. I. Eguida, Didier Rognan:
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision. J. Cheminformatics 13(1): 90 (2021) - Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima:
MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning. J. Cheminformatics 13(1): 94 (2021) - David Ferro-Costas, Irea Mosquera-Lois, Antonio Fernández-Ramos:
TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids. J. Cheminformatics 13(1): 100 (2021) - Agnieszka Gajewicz-Skretna, Supratik Kar, Magdalena Piotrowska, Jerzy Leszczynski:
The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models. J. Cheminformatics 13(1): 9 (2021) - Jakub Galgonek, Jirí Vondrásek:
IDSM ChemWebRDF: SPARQLing small-molecule datasets. J. Cheminformatics 13(1): 38 (2021) - Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan:
Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics 13(1): 47 (2021) - Jonathan M. Goodman, Igor V. Pletnev, Paul A. Thiessen, Evan Bolton, Stephen R. Heller:
InChI version 1.06: now more than 99.99% reliable. J. Cheminformatics 13(1): 40 (2021) - Rajarshi Guha, Nina Jeliazkova, Egon L. Willighagen, Barbara Zdrazil:
Reply to "FAIR chemical structure in the Journal of Cheminformatics". J. Cheminformatics 13(1): 49 (2021) - Rajarshi Guha, Egon L. Willighagen, Barbara Zdrazil, Nina Jeliazkova:
What is the role of cheminformatics in a pandemic? J. Cheminformatics 13(1): 16 (2021) - Myriam Guillevic, Aurore Guillevic, Martin K. Vollmer, Paul Schlauri, Matthias Hill, Lukas Emmenegger, Stefan Reimann:
Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons. J. Cheminformatics 13(1): 78 (2021) - Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter:
DockStream: a docking wrapper to enhance de novo molecular design. J. Cheminformatics 13(1): 89 (2021) - Feifei Guo, Chunhong Jiang, Yujie Xi, Dan Wang, Yi Zhang, Ning Xie, Yi Guan, Fangbo Zhang, Hongjun Yang:
Investigation of pharmacological mechanism of natural product using pathway fingerprints similarity based on "drug-target-pathway" heterogenous network. J. Cheminformatics 13(1): 68 (2021) - Amit Kumar Halder, M. Natália Dias Soeiro Cordeiro:
QSAR-Co-X: an open source toolkit for multitarget QSAR modelling. J. Cheminformatics 13(1): 29 (2021) - Jennifer Handsel, Brian Matthews, Nicola J. Knight, Simon J. Coles:
Translating the InChI: adapting neural machine translation to predict IUPAC names from a chemical identifier. J. Cheminformatics 13(1): 79 (2021)
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