- Svetlana I. Ovchinnikova, Arseniy A. Bykov, Aslan Yu. Tsivadze, Evgeny P. Dyachkov, Natalia V. Kireeva:
Supervised extensions of chemography approaches: case studies of chemical liabilities assessment. J. Cheminformatics 6(1): 20 (2014) - George Papadatos, Gerard J. P. van Westen, Samuel Croset, Rita Santos, Simone Trubian, John P. Overington:
A document classifier for medicinal chemistry publications trained on the ChEMBL corpus. J. Cheminformatics 6(1): 40 (2014) - Ala Qabaja, Mohammed Alshalalfa, Eisa Alanazi, Reda Alhajj:
Prediction of novel drug indications using network driven biological data prioritization and integration. J. Cheminformatics 6(1): 1 (2014) - Jinlong Ru, Peng Li, Jinan Wang, Wei Zhou, Bohui Li, Chao Huang, Pidong Li, Zihu Guo, Weiyang Tao, Yinfeng Yang, Xue Xu, Yan Li, Yonghua Wang, Ling Yang:
TCMSP: a database of systems pharmacology for drug discovery from herbal medicines. J. Cheminformatics 6(1): 13 (2014) - Lars Ruddigkeit, Mahendra Awale, Jean-Louis Reymond:
Expanding the fragrance chemical space for virtual screening. J. Cheminformatics 6(1): 27 (2014) - Villu Ruusmann, Sulev Sild, Uko Maran:
QSAR DataBank - an approach for the digital organization and archiving of QSAR model information. J. Cheminformatics 6(1): 25 (2014) - Arun Sharma, Prasun Dutta, Maneesh Sharma, Neeraj Rajput, Bhavna Dodiya, John J. Georrge, Trupti Kholia, Anshu Bhardwaj:
BioPhytMol: a drug discovery community resource on anti-mycobacterial phytomolecules and plant extracts. J. Cheminformatics 6(1): 46 (2014) - Ctibor Skuta, Petr Bartunek, Daniel Svozil:
InCHlib - interactive cluster heatmap for web applications. J. Cheminformatics 6(1): 44 (2014) - Bharath Srinivasan, Hongyi Zhou, Julia Kubanek, Jeffrey Skolnick:
Experimental validation of FINDSITEcomb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders. J. Cheminformatics 6(1): 16 (2014) - Yurii Sushko, Sergii Novotarskyi, Robert Körner, Joachim Vogt, Ahmed Abdelaziz, Igor V. Tetko:
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process. J. Cheminformatics 6(1): 48 (2014) - Masaki Suzuki, Hiroshi Nagamochi, Tatsuya Akutsu:
Efficient enumeration of monocyclic chemical graphs with given path frequencies. J. Cheminformatics 6(1): 31 (2014) - Julien C. Thibault, Daniel R. Roe, Julio C. Facelli, Thomas E. Cheatham III:
Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing. J. Cheminformatics 6(1): 4 (2014) - Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum:
Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminformatics 6(1): 37 (2014) - Andreas Truszkowski, Mirco Daniel, Hubert Kuhn, Stefan Neumann, Christoph Steinbeck, Achim Zielesny, Matthias Epple:
A molecular fragment cheminformatics roadmap for mesoscopic simulation. J. Cheminformatics 6(1): 45 (2014) - Jonathan D. Tyzack, Hamse Y. Mussa, Mark J. Williamson, Johannes Kirchmair, Robert C. Glen:
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. J. Cheminformatics 6(1): 29 (2014) - Xia Wang, Haipeng Chen, Feng Yang, Jiayu Gong, Shiliang Li, Jianfeng Pei, Xiaofeng Liu, Hualiang Jiang, Luhua Lai, Honglin Li:
iDrug: a web-accessible and interactive drug discovery and design platform. J. Cheminformatics 6(1): 28 (2014) - Samuel J. Webb, Thierry Hanser, Brendan J. Howlin, Paul Krause, Jonathan D. Vessey:
Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity. J. Cheminformatics 6(1): 8 (2014) - Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Jian Zhang, Tingjun Hou:
MORT: a powerful foundational library for computational biology and CADD. J. Cheminformatics 6(1): 36 (2014)