Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping
暂无分享,去创建一个
[1] M. V. Velzen,et al. Self-organizing maps , 2007 .
[2] Dragos Horvath,et al. In Silico Fragment-Based Drug Discovery: Setup and Validation of a Fragment-to-Lead Computational Protocol Using S4MPLE , 2013, J. Chem. Inf. Model..
[3] J. Ménissier-de murcia,et al. XRCC1 is phosphorylated by DNA-dependent protein kinase in response to DNA damage , 2006, Nucleic acids research.
[4] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1977, Journal of molecular biology.
[5] A. Tversky. Features of Similarity , 1977 .
[6] Nicolas Foloppe,et al. Conformational sampling and energetics of drug-like molecules. , 2009, Current medicinal chemistry.
[7] Christopher M. Bishop,et al. GTM: The Generative Topographic Mapping , 1998, Neural Computation.
[8] Dragos Horvath,et al. Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge , 2015, J. Chem. Inf. Model..
[9] M. Sippl. Recognition of errors in three‐dimensional structures of proteins , 1993, Proteins.
[10] Dragos Horvath,et al. Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds , 2015, Journal of Computer-Aided Molecular Design.
[11] Christopher M. Bishop,et al. Developments of the generative topographic mapping , 1998, Neurocomputing.
[12] Junmei Wang,et al. Development and testing of a general amber force field , 2004, J. Comput. Chem..
[13] G. N. Ramachandran,et al. Conformation of polypeptides and proteins. , 1968, Advances in protein chemistry.
[14] Lothar Schäfer,et al. Evaluation of the dipeptide approximation in peptide modeling by ab initio geometry optimizations of oligopeptides , 1993 .
[15] W. Kabsch. A solution for the best rotation to relate two sets of vectors , 1976 .
[16] Vijay S Pande,et al. Trp zipper folding kinetics by molecular dynamics and temperature-jump spectroscopy , 2004, Proceedings of the National Academy of Sciences of the United States of America.
[17] Alban Arrault,et al. Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS) , 2013, J. Chem. Inf. Model..
[18] Garegin A Papoian,et al. Functional versus folding landscapes: the same yet different. , 2010, Current opinion in structural biology.
[19] Dragos Horvath,et al. S4MPLE - Sampler For Multiple Protein-Ligand Entities: Simultaneous Docking of Several Entities , 2013, J. Chem. Inf. Model..
[20] Dragos Horvath,et al. Generative Topographic Mapping of Conformational Space , 2017, Molecular informatics.
[21] Héléna A. Gaspar,et al. Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure‐Activity Modeling and Dataset Comparison , 2012, Molecular informatics.
[22] Wei Yang,et al. Generalized essential energy space random walks to more effectively accelerate solute sampling in aqueous environment. , 2012, The Journal of chemical physics.
[23] Dragos Horvath,et al. S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking , 2015, Molecules.
[24] Xin Chen,et al. Asymmetry of Chemical Similarity , 2007, ChemMedChem.
[25] H. Berendsen,et al. Essential dynamics of proteins , 1993, Proteins.
[26] Andrew C. R. Martin,et al. BiopLib and BiopTools—a C programming library and toolset for manipulating protein structure , 2015, Bioinform..