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Publication search results
found 63 matches
- 2015
- Avid M. Afzal, Hamse Y. Mussa, Richard E. Turner, Andreas Bender, Robert C. Glen:
A multi-label approach to target prediction taking ligand promiscuity into account. J. Cheminformatics 7: 24:1-24:14 (2015) - Saber A. Akhondi, Sorel Muresan, Antony J. Williams, Jan A. Kors:
Ambiguity of non-systematic chemical identifiers within and between small-molecule databases. J. Cheminformatics 7: 54:1-54:10 (2015) - Parisa Amani, Todd Sneyd, Sarah Preston, Neil D. Young, Lyndel Mason, Ulla-Maja Bailey, Jonathan B. Baell, David Camp, Robin B. Gasser, Alain Dominique Gorse, Paul Taylor, Andreas Hofmann:
A practical Java tool for small-molecule compound appraisal. J. Cheminformatics 7: 28:1-28:4 (2015) - Mahendra Awale, Xian Jin, Jean-Louis Reymond:
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints. J. Cheminformatics 7: 3 (2015) - Dávid Bajusz, Anita Rácz, Károly Héberger:
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? J. Cheminformatics 7: 20:1-20:13 (2015) - Michael A. Bauer, Daniel Berleant, Andrew P. Cornell, Robert E. Belford:
WikiHyperGlossary (WHG): an information literacy technology for chemistry documents. J. Cheminformatics 7: 22:1-22:16 (2015) - Stephan Beisken, Pablo Conesa, Kenneth Haug, Reza M. Salek, Christoph Steinbeck:
SpeckTackle: JavaScript charts for spectroscopy. J. Cheminformatics 7: 17:1-17:6 (2015) - Melanie C. Burger:
ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics. J. Cheminformatics 7: 35:1-35:7 (2015) - Pau Carrió, Oriol López, Ferran Sanz, Manuel Pastor:
eTOXlab, an open source modeling framework for implementing predictive models in production environments. J. Cheminformatics 7: 8 (2015) - Chao Chen, Yang He, Jianhui Wu, Jinming Zhou:
Creation of a free, Internet-accessible database: the Multiple Target Ligand Database. J. Cheminformatics 7: 14:1-14:8 (2015) - Kee-Choo Chung, Hwangseo Park:
Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effects. J. Cheminformatics 7: 57:1-57:12 (2015) - Alex M. Clark, Antony J. Williams, Sean Ekins:
Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data. J. Cheminformatics 7: 9 (2015) - Isidro Cortes-Ciriano, Daniel S. Murrell, Gerard J. P. van Westen, Andreas Bender, Thérèse E. Malliavin:
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling. J. Cheminformatics 7: 1 (2015) - Wojciech M. Czarnecki, Sabina Podlewska, Andrzej J. Bojarski:
Robust optimization of SVM hyperparameters in the classification of bioactive compounds. J. Cheminformatics 7: 38:1-38:15 (2015) - Jie Dong, Dong-Sheng Cao, Hongyu Miao, Shao Liu, Bai-Chuan Deng, Yong-Huan Yun, Ning-Ning Wang, Aiping Lu, Wen-Bin Zeng, Alex F. Chen:
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation. J. Cheminformatics 7: 60:1-60:10 (2015) - Alexander Dörr, Lars Rosenbaum, Andreas Zell:
A ranking method for the concurrent learning of compounds with various activity profiles. J. Cheminformatics 7: 2 (2015) - Yoann Dufresne, Laurent Noé, Valérie Leclère, Maude Pupin:
Smiles2Monomers: a link between chemical and biological structures for polymers. J. Cheminformatics 7: 62:1-62:11 (2015) - Mohammad ElGamacy, Luc van Meervelt:
A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets. J. Cheminformatics 7: 42:1-42:14 (2015) - Charly Empereur-mot, Hélène Guillemain, Aurélien Latouche, Jean-François Zagury, Vivian Viallon, Matthieu Montès:
Predictiveness curves in virtual screening. J. Cheminformatics 7: 52:1-52:17 (2015) - Peter Ertl, Luc Patiny, Thomas Sander, Christian Rufener, Michaël Zasso:
Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia. J. Cheminformatics 7: 10 (2015) - Wei Pan Feinstein, Michal Brylinski:
Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets. J. Cheminformatics 7: 18:1-18:10 (2015) - Alex Alves Freitas, Kriti Limbu, Taravat Ghafourian:
Predicting volume of distribution with decision tree-based regression methods using predicted tissue: plasma partition coefficients. J. Cheminformatics 7: 6 (2015) - Gang Fu, Colin R. Batchelor, Michel Dumontier, Janna Hastings, Egon L. Willighagen, Evan Bolton:
PubChemRDF: towards the semantic annotation of PubChem compound and substance databases. J. Cheminformatics 7: 34:1-34:15 (2015) - Stanislav Geidl, Tomás Bouchal, Tomás Racek, Radka Svobodová Vareková, Václav Hejret, Ales Krenek, Ruben Abagyan, Jaroslav Koca:
High-quality and universal empirical atomic charges for chemoinformatics applications. J. Cheminformatics 7: 59:1-59:10 (2015) - Yocheved Gilad, Katalin Nadassy, Hanoch Senderowitz:
A reliable computational workflow for the selection of optimal screening libraries. J. Cheminformatics 7: 61:1-61:17 (2015) - Alberto Gobbi, Anthony M. Giannetti, Huifen Chen, Man-Ling Lee:
Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits. J. Cheminformatics 7: 11 (2015) - Jiangyong Gu, Xinzhuang Zhang, Yimin Ma, Na Li, Fang Luo, Liang Cao, Zhenzhong Wang, Gu Yuan, Lirong Chen, Wei Xiao, Xiaojie Xu:
Quantitative modeling of dose-response and drug combination based on pathway network. J. Cheminformatics 7: 19:1-19:10 (2015) - Volker Hähnke, Evan Bolton, Stephen H. Bryant:
PubChem atom environments. J. Cheminformatics 7: 41:1-41:37 (2015) - Matthew J. Harvey, Nicholas J. Mason, Andrew McLean, Peter Murray-Rust, Henry S. Rzepa, James J. P. Stewart:
Standards-based curation of a decade-old digital repository dataset of molecular information. J. Cheminformatics 7: 43:1-43:14 (2015) - Matthew J. Harvey, Nicholas J. Mason, Andrew McLean, Henry S. Rzepa:
Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers. J. Cheminformatics 7: 37:1-37:10 (2015)
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