Prediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamates
暂无分享,去创建一个
Humberto González-Díaz | Francisco J. Prado-Prado | Xerardo García-Mera | Nerea Alonso | Olga Caamaño | Matilde Yañez | F. Prado-Prado | H. González-Díaz | X. García‐Mera | O. Caamaño | M. Yáñez | Nerea Alonso | Francisco J. Romero Durán | O. Caamaño
[1] Feng Luan,et al. Chemoinformatics in multi-target drug discovery for anti-cancer therapy: in silico design of potent and versatile anti-brain tumor agents. , 2012, Anti-cancer agents in medicinal chemistry.
[2] T. Mosmann. Rapid colorimetric assay for cellular growth and survival: application to proliferation and cytotoxicity assays. , 1983, Journal of immunological methods.
[3] Ruth Nussinov,et al. From allosteric drugs to allo-network drugs: state of the art and trends of design, synthesis and computational methods. , 2013, Current topics in medicinal chemistry.
[4] R. Nussinov,et al. Send Orders of Reprints at Reprints@benthamscience.net Allo-network Drugs: Extension of the Allosteric Drug Concept to Protein- Protein Interaction and Signaling Networks , 2022 .
[5] Humberto González-Díaz,et al. ANN multiplexing model of drugs effect on macrophages; theoretical and flow cytometry study on the cytotoxicity of the anti-microbial drug G1 in spleen. , 2012, Bioorganic & medicinal chemistry.
[6] Ruth Brenk,et al. Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library , 2011, J. Chem. Inf. Model..
[7] Jürgen Bajorath,et al. Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns , 2013, J. Chem. Inf. Model..
[8] Jürgen Bajorath,et al. Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations , 2002, J. Chem. Inf. Comput. Sci..
[9] Ruth Nussinov,et al. Structure and dynamics of molecular networks: A novel paradigm of drug discovery. A comprehensive review , 2012, Pharmacology & therapeutics.
[10] N. Trinajstic,et al. Information theory, distance matrix, and molecular branching , 1977 .
[11] Edward D Rothman,et al. Statistics, methods and applications , 1987 .
[12] A. Guekht,et al. Cerebrolysin improves symptoms and delays progression in patients with Alzheimer's disease and vascular dementia. , 2012, Drugs of today.
[13] P Botella-Rocamora,et al. Spatial moving average risk smoothing , 2013, Statistics in medicine.
[14] Nenad Trinajstić,et al. Chemical graph theory: Modeling the thermodynamic properties of molecules , 1980 .
[15] Jens Meiler,et al. Identification of Metabotropic Glutamate Receptor Subtype 5 Potentiators Using Virtual High-Throughput Screening , 2010, ACS chemical neuroscience.
[16] L. G. Pérez-Montoto,et al. Review of MARCH-INSIDE & complex networks prediction of drugs: ADMET, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers. , 2010, Current drug metabolism.
[17] Daniel J. Graham,et al. Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing , 2004, J. Chem. Inf. Model..
[18] V. V. Kleandrova,et al. Chemoinformatics in anti-cancer chemotherapy: multi-target QSAR model for the in silico discovery of anti-breast cancer agents. , 2012, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[19] Jürgen Bajorath,et al. Molecular Scaffolds with High Propensity to Form Multi-Target Activity Cliffs , 2010, J. Chem. Inf. Model..
[20] David Loewenstern,et al. Significantly lower entropy estimates for natural DNA sequences , 1997, Proceedings DCC '97. Data Compression Conference.
[21] N. Williams,et al. Recent Advances in the Genetics of the ALS-FTLD Complex , 2012, Current Neurology and Neuroscience Reports.
[22] Wei Huang,et al. Novel dual inhibitors of AChE and MAO derived from hydroxy aminoindan and phenethylamine as potential treatment for Alzheimer's disease. , 2002, Journal of medicinal chemistry.
[23] Humberto González-Díaz,et al. Markov entropy backbone electrostatic descriptors for predicting proteins biological activity. , 2004, Bioorganic & medicinal chemistry letters.
[24] Feng Luan,et al. Model for high-throughput screening of multitarget drugs in chemical neurosciences: synthesis, assay, and theoretic study of rasagiline carbamates. , 2013, ACS chemical neuroscience.
[25] Humberto González Díaz,et al. Markovian negentropies in bioinformatics. 1. A picture of footprints after the interaction of the HIV-1 -RNA packaging region with drugs , 2003, Bioinform..
[26] B. Frenguelli,et al. Putative depolarisation-induced retrograde signalling accelerates the repeated hypoxic depression of excitatory synaptic transmission in area CA1 of rat hippocampus via group I metabotropic glutamate receptors , 2012, Neuroscience.
[27] H. Sharma. A combination of tumor necrosis factor‐α and neuronal nitric oxide synthase antibodies applied topically over the traumatized spinal cord enhances neuroprotection and functional recovery in the rat , 2010, Annals of the New York Academy of Sciences.
[28] M. Naoi,et al. Revelation in the neuroprotective functions of rasagiline and selegiline: the induction of distinct genes by different mechanisms , 2013, Expert review of neurotherapeutics.
[29] Danail Bonchev,et al. Symmetry and information content of chemical structures , 1976 .
[30] Falk Schreiber,et al. Exploration of biological network centralities with CentiBiN , 2006, BMC Bioinformatics.
[31] C. Linn,et al. Neuroprotection of rat retinal ganglion cells mediated through alpha7 nicotinic acetylcholine receptors , 2013, Neuroscience.
[32] L. G. Pérez-Montoto,et al. 3D entropy and moments prediction of enzyme classes and experimental-theoretic study of peptide fingerprints in Leishmania parasites. , 2009, Biochimica et biophysica acta.
[33] Jürgen Bajorath,et al. Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations , 2000, J. Chem. Inf. Comput. Sci..
[34] D. Thirumalai,et al. Proteins associated with diseases show enhanced sequence correlation between charged residues , 2004, Bioinform..
[35] Ritu Jain,et al. QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids , 2002, J. Chem. Inf. Comput. Sci..
[36] Daniel J. Graham,et al. Information Content in Organic Molecules: Brownian Processing at Low Levels , 2007, J. Chem. Inf. Model..
[37] Alan R. Katritzky,et al. CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities , 2001, J. Chem. Inf. Comput. Sci..
[38] Feng Luan,et al. TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases. , 2013, Bioorganic & medicinal chemistry.
[39] Feng Luan,et al. Multi-target inhibitors for proteins associated with Alzheimer: in silico discovery using fragment-based descriptors. , 2013, Current Alzheimer research.
[40] W. Khan,et al. Impact of 5-HT₃ receptor antagonists on peripheral and central diseases. , 2012, Drug discovery today.
[41] J. Juillard,et al. [Parkinson disease]. , 1985, Revue de l'infirmiere.
[42] Martin Vingron,et al. Lethality and entropy of protein interaction networks. , 2005, Genome informatics. International Conference on Genome Informatics.
[43] Jonathan D. Cryer,et al. Time Series Analysis , 1986 .
[44] Feng Luan,et al. Multi-target drug discovery in anti-cancer therapy: fragment-based approach toward the design of potent and versatile anti-prostate cancer agents. , 2011, Bioorganic & medicinal chemistry.
[45] Pawel Lewicki,et al. Statistics : methods and applications : a comprehensive reference for science, industry, and data mining , 2006 .
[46] S. Mandel,et al. Mechanism of neuroprotective action of the anti-Parkinson drug rasagiline and its derivatives , 2005, Brain Research Reviews.
[47] Daniel J. Graham,et al. Information Content in Organic Molecules: Aggregation States and Solvent Effects , 2005, J. Chem. Inf. Model..
[48] Kunal Roy,et al. Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices , 2003, Journal of molecular modeling.
[49] P. Camps,et al. Undifferentiated and Differentiated PC12 Cells Protected by Huprines Against Injury Induced by Hydrogen Peroxide , 2013, PloS one.
[50] Francisco Torrens,et al. Bond‐Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In vitro Tyrosinase Inhibitory Activity Elucidation , 2010, Chemical biology & drug design.
[51] F. Atienzar,et al. Multiplexing cell viability assays. , 2011, Methods in molecular biology.
[52] C. McMurray,et al. Oxidative stress and mitochondrial dysfunction in neurodegenerative diseases , 2007, Neuroscience.
[53] T G Dewey,et al. The Shannon information entropy of protein sequences. , 1996, Biophysical journal.
[54] Alejandro Speck-Planche,et al. Chemoinformatics for rational discovery of safe antibacterial drugs: simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals. , 2013, Bioorganic & medicinal chemistry.
[55] Jan Vyhnánek,et al. Analysis of fMRI time-series by entropy measures. , 2012, Neuro endocrinology letters.
[56] A. Gunn,et al. Partial neuroprotection by nNOS inhibition during profound asphyxia in preterm fetal sheep , 2013, Experimental Neurology.
[57] Francisco Torrens,et al. Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic. , 2005, Bioorganic & medicinal chemistry.
[58] David R. Cox,et al. Time Series Analysis , 2012 .
[59] L. Martin. Biology of mitochondria in neurodegenerative diseases. , 2012, Progress in molecular biology and translational science.
[60] J. Matías‐Guiu,et al. CSF from amyotrophic lateral sclerosis patients produces glutamate independent death of rat motor brain cortical neurons: Protection by resveratrol but not riluzole , 2011, Brain Research.
[61] Ramón García-Domenech,et al. New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method. , 2003, Journal of Antimicrobial Chemotherapy.
[62] Daniel J. Graham,et al. Base Information Content in Organic Formulas , 2000, J. Chem. Inf. Comput. Sci..
[63] D. Howells,et al. Improving the Efficiency of the Development of Drugs for Stroke , 2012, International journal of stroke : official journal of the International Stroke Society.
[64] Paola Brun,et al. Using the TOPS-MODE approach to fit multi-target QSAR models for tyrosine kinases inhibitors. , 2011, European journal of medicinal chemistry.
[65] P. Reddy,et al. Rasagiline‐induced serotonin syndrome , 2011, Movement disorders : official journal of the Movement Disorder Society.
[66] Kathrin Heikamp,et al. Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets , 2011, J. Chem. Inf. Model..
[67] A. Barabasi,et al. Drug—target network , 2007, Nature Biotechnology.
[68] Daniel J. Graham,et al. Information Content in Organic Molecules: Reaction Pathway Analysis via Brownian Processing , 2004, J. Chem. Inf. Model..
[69] M N D S Cordeiro,et al. Role of ligand-based drug design methodologies toward the discovery of new anti- Alzheimer agents: futures perspectives in Fragment-Based Ligand Design. , 2012, Current medicinal chemistry.
[70] Peter C. Jurs,et al. Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors , 2003, J. Chem. Inf. Comput. Sci..
[71] Bhyravabhotla Jayaram,et al. NeuroDNet - an open source platform for constructing and analyzing neurodegenerative disease networks , 2013, BMC Neuroscience.
[72] Francisco Torrens,et al. TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices. , 2007, Bioorganic & medicinal chemistry.
[73] John P. Overington,et al. ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..
[74] Yoshua Bengio,et al. Collaborative Filtering on a Family of Biological Targets , 2006, J. Chem. Inf. Model..
[75] Daniel J. Graham,et al. Information and Organic Molecules: Structure Considerations via Integer Statistics , 2002, J. Chem. Inf. Comput. Sci..
[76] P. Khadikar,et al. Modelling of carbonic anhydrase inhibitory activity of sulfonamides using molecular negentropy. , 2003, Bioorganic & medicinal chemistry letters.
[77] Humberto González-Díaz,et al. Entropy model for multiplex drug-target interaction endpoints of drug immunotoxicity. , 2013, Current topics in medicinal chemistry.
[78] L B Kier,et al. Use of molecular negentropy to encode structure governing biological activity. , 1980, Journal of pharmaceutical sciences.
[79] Cristian R. Munteanu,et al. New Markov-Shannon Entropy models to assess connectivity quality in complex networks: from molecular to cellular pathway, Parasite-Host, Neural, Industry, and Legal-Social networks. , 2012, Journal of theoretical biology.