Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign
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[1] David J. Livingstone,et al. The Use of Artificial Neural Networks in QSAR , 1992 .
[2] Ajay N. Jain,et al. Robust ligand-based modeling of the biological targets of known drugs. , 2006, Journal of medicinal chemistry.
[3] Márcia M. C. Ferreira,et al. Basic validation procedures for regression models in QSAR and QSPR studies: theory and application , 2009 .
[4] Edward W. Lowe,et al. Computational Methods in Drug Discovery , 2014, Pharmacological Reviews.
[5] P. Broto,et al. Molecular structures: perception, autocorrelation descriptor and sar studies. Perception of molecules: topological structure and 3-dimensional structure , 1984 .
[6] M. Shahlaei. Descriptor selection methods in quantitative structure-activity relationship studies: a review study. , 2013, Chemical reviews.
[7] Andrew Streitwieser,et al. Molecular orbital theory for organic chemists , 1961 .
[8] Robert D. Clark,et al. Managing bias in ROC curves , 2008, J. Comput. Aided Mol. Des..
[9] H. Kubinyi,et al. 3D QSAR in drug design. , 2002 .
[10] Michael K. Gilson,et al. Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms , 2003, J. Chem. Inf. Comput. Sci..
[11] Ernesto Estrada,et al. Chemical Graph Theory , 2013 .
[12] P. Broto,et al. Molecular structures: perception, autocorrelation descriptor and sar studies: system of atomic contributions for the calculation of the n-octanol/water partition coefficients , 1984 .
[13] Johann Gasteiger,et al. A new model for calculating atomic charges in molecules , 1978 .
[14] Tudor I. Oprea,et al. Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios , 2007, J. Comput. Aided Mol. Des..
[15] Alexandru T. Balaban,et al. Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design , 1998 .
[16] Johann Gasteiger,et al. Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species , 1997, J. Chem. Inf. Comput. Sci..
[17] Johann Gasteiger,et al. QUANTITATIVE MODELS OF GAS-PHASE PROTON-TRANSFER REACTIONS INVOLVING ALCOHOLS, ETHERS, AND THEIR THIO ANALOGS. CORRELATION ANALYSES BASED ON RESIDUAL ELECTRONEGATIVITY AND EFFECTIVE POLARIZABILITY , 1984 .
[18] Kenneth J. Miller,et al. Additivity methods in molecular polarizability , 1990 .
[19] A. Hopfinger,et al. Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism , 1997 .
[20] Johann Gasteiger,et al. Deriving the 3D structure of organic molecules from their infrared spectra , 1999 .
[21] J. Gasteiger,et al. Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept , 1985 .
[22] Jens Meiler,et al. Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database , 2013, Molecules.
[23] Johann Gasteiger,et al. New empirical models of substituent polarisability and their application to stabilisation effects in positively charged species , 1983 .
[24] J. Gasteiger,et al. ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES , 1980 .
[25] John Manchester,et al. CAUTION: Popular "Benchmark" Data Sets Do Not Distinguish the Merits of 3D QSAR Methods , 2009, J. Chem. Inf. Model..
[26] J. Gasteiger,et al. FROM ATOMS AND BONDS TO THREE-DIMENSIONAL ATOMIC COORDINATES : AUTOMATIC MODEL BUILDERS , 1993 .
[27] Johann Gasteiger,et al. Extension of the method of iterative partial equalization of orbital electronegativity to small ring systems , 1983 .
[28] Jens Meiler,et al. Bcl∷ChemInfo - Qualitative analysis of machine learning models for activation of HSD involved in Alzheimer's Disease , 2012, 2012 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB).