- Zoya Titarenko, Natalya Vasilevich, Vladimir Zernov, Michael Kirpichenok, Dmitry Genis:
Oxygen-containing fragments in natural products. J. Comput. Aided Mol. Des. 27(2): 125-160 (2013) - Gergely Tóth
, Zsolt Bodai, Károly Héberger:
Estimation of influential points in any data set from coefficient of determination and its leave-one-out cross-validated counterpart. J. Comput. Aided Mol. Des. 27(10): 837-844 (2013) - Diem-Trang T. Tran, Ly Le, Thanh N. Truong:
Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase. J. Comput. Aided Mol. Des. 27(8): 689-695 (2013) - Yufeng Jane Tseng, Eric J. Martin, Cristian Bologa, Anang A. Shelat:
Cheminformatics aspects of high throughput screening: from robots to models: symposium summary. J. Comput. Aided Mol. Des. 27(5): 443-453 (2013) - Rocco Varela, Ann E. Cleves, Russell Spitzer, Ajay N. Jain:
A structure-guided approach for protein pocket modeling and affinity prediction. J. Comput. Aided Mol. Des. 27(11): 917-934 (2013) - Kai Wang, John D. Chodera, Yanzhi Yang, Michael R. Shirts:
Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics. J. Comput. Aided Mol. Des. 27(12): 989-1007 (2013) - Hao Wang, Richard B. Sessions, Stephen S. Prime, Deborah K. Shoemark, Shelley J. Allen, Wei Hong, Sathya Narayanan, Ian C. Paterson:
Identification of novel small molecule TGF-β antagonists using structure-based drug design. J. Comput. Aided Mol. Des. 27(4): 365-372 (2013) - Matthias Wirth, Andrea Volkamer, Vincent Zoete, Friedrich Rippmann, Olivier Michielin, Matthias Rarey, Wolfgang H. B. Sauer:
Protein pocket and ligand shape comparison and its application in virtual screening. J. Comput. Aided Mol. Des. 27(6): 511-524 (2013) - David J. Wood, Lars Carlsson, Martin Eklund, Ulf Norinder, Jonna C. Stålring:
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality. J. Comput. Aided Mol. Des. 27(3): 203-219 (2013) - James S. Wright, James M. Anderson, Hooman Shadnia, Tony Durst, John A. Katzenellenbogen:
Experimental versus predicted affinities for ligand binding to estrogen receptor: iterative selection and rescoring of docked poses systematically improves the correlation. J. Comput. Aided Mol. Des. 27(8): 707-721 (2013) - Zhiwei Yang, Gang Yang, Lijun Zhou:
Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study. J. Comput. Aided Mol. Des. 27(11): 935-950 (2013) - Haoliang Yuan, Wenting Tai, Shihe Hu, Haichun Liu, Yanmin Zhang, Sihui Yao, Ting Ran, Shuai Lu, Zhipeng Ke, Xiao Xiong, Jinxing Xu, Yadong Chen, Tao Lu:
Fragment-based strategy for structural optimization in combination with 3D-QSAR. J. Comput. Aided Mol. Des. 27(10): 897-915 (2013) - David Zanuy, Francisco J. Sayago, Guillem Revilla-López, Gema Ballano, Lilach Agemy, Venkata Ramana Kotamraju, Ana I. Jiménez, Carlos Cativiela, Ruth Nussinov, April M. Sawvel, Galen Stucky, Erkki Ruoslahti, Carlos Alemán:
Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing. J. Comput. Aided Mol. Des. 27(1): 31-43 (2013) - Randy J. Zauhar, Eleonora Gianti, William J. Welsh:
Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery. J. Comput. Aided Mol. Des. 27(12): 1009-1036 (2013) - Wenshuai Zhang, Xiaoyan Zeng, Li Zhang, Haiyan Peng, Yongjun Jiao, Jun Zeng, Herbert R. Treutlein:
Computational identification of epitopes in the glycoproteins of novel bunyavirus (SFTS virus) recognized by a human monoclonal antibody (MAb 4-5). J. Comput. Aided Mol. Des. 27(6): 539-550 (2013) - Peng Zhou, Congcong Wang, Feifei Tian, Yanrong Ren, Chao Yang, Jian Huang:
Biomacromolecular quantitative structure-activity relationship (BioQSAR): a proof-of-concept study on the modeling, prediction and interpretation of protein-protein binding affinity. J. Comput. Aided Mol. Des. 27(1): 67-78 (2013) - Kongkai Zhu, Junyan Lu, Zhongjie Liang, Xiangqian Kong, Fei Ye, Lu Jin, Heji Geng, Yong Chen, Mingyue Zheng, Hualiang Jiang, Jun-Qian Li, Cheng Luo:
A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1. J. Comput. Aided Mol. Des. 27(3): 247-256 (2013)
