Antiprotozoan lead discovery by aligning dry and wet screening: prediction, synthesis, and biological assay of novel quinoxalinones.
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M. C. Vega | R. García-Domenech | J. Tytgat | Y. Marrero-Ponce | F. Pérez-Giménez | M. Mondragón | R. Mondragón | M. M. Martins Alho | S. Barigye | Alfredo Meneses-Marcel | Yanetsy Machado Tugores | Alina Montero-Torres | A. Gómez-Barrio | J. Nogal | R. García-Sánchez | M. Rolón | A. Martínez-Fernández | J. Escario | Norma Rivera | F. Ibarra-Velarde | A. López-Arencibia | C. Martín-Navarro | J. Lorenzo-Morales | M. G. Cabrera-Serra | J. Piñero | R. Chicharro | V. Arán | R. García-Domènech | A. López-Arencibia | Atteneri López-Arencibia | Mónica Mondragón | Míriam Rolón
[1] Michael Frueh,et al. Plots Transformations And Regression An Introduction To Graphical Methods Of Diagnostic Regression Analysis , 2016 .
[2] Simon Townson,et al. Integrated Dataset of Screening Hits against Multiple Neglected Disease Pathogens , 2011, PLoS neglected tropical diseases.
[3] ESR, electrochemical, molecular modeling and biological evaluation of 4-substituted and 1,4-disubstituted 7-nitroquinoxalin-2-ones as potential anti-Trypanosoma cruzi agents. , 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[4] Y. Marrero-Ponce,et al. Discovery of Novel Trichomonacidals Using LDA‐Driven QSAR Models and Bond‐Based Bilinear Indices as Molecular Descriptors , 2009 .
[5] A. Rojas de Arias,et al. Activity of a hydroxybibenzyl bryophyte constituent against Leishmania spp. and Trypanosoma cruzi: in silico, in vitro and in vivo activity studies. , 2008, European journal of medicinal chemistry.
[6] R. García-Domenech,et al. Novel 2D TOMOCOMD-CARDD molecular descriptors: atom-based stochastic and non-stochastic bilinear indices and their QSPR applications , 2008 .
[7] Patrick Bultinck,et al. Prediction of blood-brain partitioning: a model based on ab initio calculated quantum chemical descriptors. , 2008, Journal of molecular graphics & modelling.
[8] E. Castro,et al. 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification , 2008 .
[9] K. Chou,et al. Recent progress in protein subcellular location prediction. , 2007, Analytical biochemistry.
[10] Patrick Bultinck,et al. A new computer program for QSAR‐analysis: ARTE‐QSAR , 2007, J. Comput. Chem..
[11] Petra S Kern,et al. TIMES-SS--a promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity. , 2007, Regulatory toxicology and pharmacology : RTP.
[12] Francisco Torrens,et al. Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification. , 2007, Journal of molecular graphics & modelling.
[13] Paola Gramatica,et al. Principles of QSAR models validation: internal and external , 2007 .
[14] Jürgen Bajorath,et al. Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches. , 2007, Drug discovery today.
[15] Thomas M. Ehrman,et al. Phytochemical Databases of Chinese Herbal Constituents and Bioactive Plant Compounds with Known Target Specificities , 2007, J. Chem. Inf. Model..
[16] J. Lorenzo-Morales,et al. In vitro activity of perifosine: a novel alkylphospholipid against the promastigote stage of Leishmania species , 2007, Parasitology Research.
[17] Adam R Renslo,et al. Drug discovery and development for neglected parasitic diseases , 2006, Nature chemical biology.
[18] Francisco Torrens,et al. Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs. , 2006, Bioorganic & medicinal chemistry.
[19] Meir Glick,et al. Streamlining lead discovery by aligning in silico and high-throughput screening. , 2006, Current opinion in chemical biology.
[20] Jun O. Liu,et al. A clinical drug library screen identifies astemizole as an antimalarial agent , 2006, Nature chemical biology.
[21] F. Cohen,et al. Searching for New Antimalarial Therapeutics amongst Known Drugs , 2006, Chemical biology & drug design.
[22] Beth Apsel,et al. Discovery of Trypanocidal Compounds by Whole Cell HTS of Trypanosoma brucei , 2006, Chemical biology & drug design.
[23] Francisco Torrens,et al. Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds. , 2006, European journal of medicinal chemistry.
[24] J. Piñero,et al. New administration model of trans-chalcone biodegradable polymers for the treatment of experimental leishmaniasis. , 2006, Acta tropica.
[25] M. C. Vega,et al. New ligand-based approach for the discovery of antitrypanosomal compounds. , 2006, Bioorganic & medicinal chemistry letters.
[26] Francisco Torrens,et al. Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set. , 2006, Bioorganic & medicinal chemistry.
[27] Yovani Marrero-Ponce,et al. Non-stochastic and stochastic linear indices of the molecular pseudograph’s atom-adjacency matrix: a novel approach for computational in silico screening and “rational” selection of new lead antibacterial agents , 2006, Journal of molecular modeling.
[28] R. Titus,et al. Novel Compounds Active against Leishmania major , 2006, Antimicrobial Agents and Chemotherapy.
[29] Mahmud Tareq Hassan Khan,et al. New tyrosinase inhibitors selected by atomic linear indices-based classification models. , 2006, Bioorganic & medicinal chemistry letters.
[30] Y. Marrero-Ponce,et al. A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices. , 2005, Current drug discovery technologies.
[31] M. C. Vega,et al. A novel non-stochastic quadratic fingerprints-based approach for the ‘in silico’ discovery of new antitrypanosomal compounds , 2005 .
[32] M. C. Vega,et al. A novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compounds. , 2005, Bioorganic & medicinal chemistry.
[33] Y. Marrero-Ponce,et al. Novel 2D TOMOCOMD-CARDD Descriptors: Atom-Based Stochastic and Non-Stochastic Bilinear Indices and Their QSPR Applications , 2005 .
[34] Paola Gramatica,et al. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow) , 2005, J. Chem. Inf. Model..
[35] Yovani Marrero-Ponce,et al. A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: outcomes of in silico studies supported by experimental results. , 2005, Bioorganic & medicinal chemistry letters.
[36] J. McKerrow. Designing Drugs for Parasitic Diseases of the Developing World , 2005, PLoS medicine.
[37] M. Mondragón,et al. Identification and purification of actin from the subpellicular network of Toxoplasma gondii tachyzoites. , 2005, International journal for parasitology.
[38] Yovani Marrero-Ponce,et al. Ligand-Based Virtual Screening and in Silico Design of New Antimalarial Compounds Using Nonstochastic and Stochastic Total and Atom-Type Quadratic Maps , 2005, J. Chem. Inf. Model..
[39] Yovani Marrero-Ponce,et al. 3D-chiral Atom, Atom-type, and Total Non-stochastic and Stochastic Molecular Linear Indices and their Applications to Central Chirality Codification , 2005, J. Comput. Aided Mol. Des..
[40] A. Azqueta,et al. Synthesis and biological properties of new 5-nitroindazole derivatives. , 2005, Bioorganic & medicinal chemistry.
[41] Francisco Torrens,et al. Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity. , 2005, Bioorganic & medicinal chemistry.
[42] Yovani Marrero-Ponce,et al. Quadratic indices of the ‘molecular pseudograph's atom adjacency matrix’ and their stochastic forms: a novel approach for virtual screening and in silico discovery of new lead paramphistomicide drugs-like compounds , 2005 .
[43] Yovani Marrero-Ponce,et al. Non-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': application to 'in silico' studies for the rational discovery of new antimalarial compounds. , 2005, Bioorganic & medicinal chemistry.
[44] 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.
[45] A. Gómez-Barrio,et al. A new pharmacological screening assay with Trypanosoma cruzi epimastigotes expressing β-galactosidase , 2005, Parasitology Research.
[46] Humberto González-Díaz,et al. Predicting stability of Arc repressor mutants with protein stochastic moments. , 2005, Bioorganic & medicinal chemistry.
[47] E. Stashenko,et al. Synthesis and Antiparasitic Properties of New 4‐N‐Benzylamino‐4‐Hetarylbut‐1‐enes , 2005, Archiv der Pharmazie.
[48] F. Torrens,et al. Prediction of Intestinal Epithelial Transport of Drug in ( Caco – 2 ) Cell Culture from Molecular Structure using in silico Approaches During Early Drug Discovery , 2005 .
[49] Francisco Torrens,et al. Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": application to QSPR/QSAR studies of organic compounds. , 2004, Molecules.
[50] Yovani Marrero Ponce. Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications. , 2004, Bioorganic & medicinal chemistry.
[51] H. D. de Koning,et al. Identification of the first pyrimidine nucleobase transporter in Leishmania: similarities with the Trypanosoma brucei U1 transporter and antileishmanial activity of uracil analogues , 2004, Parasitology.
[52] Francisco Torrens,et al. 3D-chiral quadratic indices of the 'molecular pseudograph's atom adjacency matrix' and their application to central chirality codification: classification of ACE inhibitors and prediction of sigma-receptor antagonist activities. , 2004, Bioorganic & medicinal chemistry.
[53] Yovani Marrero-Ponce,et al. Linear Indices of the "Molecular Pseudograph's Atom Adjacency Matrix": Definition, Significance-Interpretation, and Application to QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors , 2004, J. Chem. Inf. Model..
[54] Eduardo A. Castro,et al. Tomocomd-Cardd, a novel approach for computer-aided ‘ rational’ drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds , 2004, J. Comput. Aided Mol. Des..
[55] Francisco Torrens,et al. A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell culture. , 2004, Journal of pharmacy & pharmaceutical sciences : a publication of the Canadian Society for Pharmaceutical Sciences, Societe canadienne des sciences pharmaceutiques.
[56] C. Dardonville,et al. Bisguanidine, bis(2-aminoimidazoline), and polyamine derivatives as potent and selective chemotherapeutic agents against Trypanosoma brucei rhodesiense. Synthesis and in vitro evaluation. , 2004, Journal of medicinal chemistry.
[57] V. Kouznetsov,et al. 4‐Aryl(benzyl)amino‐4‐heteroarylbut‐1‐enes as Building Blocks in Heterocyclic Synthesis. 4.1 Synthesis of 4, 6‐Dimethyl‐5‐nitro(amino)‐2‐pyridylquinolines and their Antiparasitic Activities , 2004, Archiv der Pharmazie.
[58] 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.
[59] Edward L Jarroll,et al. Potential drug targets in cyst-wall biosynthesis by intestinal protozoa. , 2003, Drug resistance updates : reviews and commentaries in antimicrobial and anticancer chemotherapy.
[60] Vicente Romero Zaldivar,et al. Total and Local Quadratic Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”. Application to Prediction of Caco-2 Permeability of Drugs , 2003 .
[61] Yovani Marrero Ponce. Total and Local Quadratic Indices of the Molecular Pseudograph’s Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds , 2003, Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry.
[62] L. Eriksson,et al. Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs. , 2003, Environmental Health Perspectives.
[63] P. Wilairat,et al. In vitro susceptibility of Trichomonas vaginalis to AT-specific minor groove binding drugs. , 2003, The Journal of antimicrobial chemotherapy.
[64] Christopher Watson. Predictive in silico models in drug discovery , 2003 .
[65] R. Chicharro,et al. Synthesis of tri- and tetracyclic condensed quinoxalin-2-ones fused across the C-3 - N-4 bond , 2003 .
[66] A. Tropsha,et al. Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates. , 2003, Journal of medicinal chemistry.
[67] Alexander Golbraikh,et al. Rational selection of training and test sets for the development of validated QSAR models , 2003, J. Comput. Aided Mol. Des..
[68] Hugo Kubinyi,et al. Chemical similarity and biological activities , 2002 .
[69] A. Hagler,et al. Chemoinformatics and Drug Discovery , 2002, Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry.
[70] S. Shaw,et al. Chemotherapy of canine leishmaniosis. , 2002, Veterinary parasitology.
[71] Gerrit Schüürmann,et al. Structure-based classification of antibacterial activity. , 2002, Journal of chemical information and computer sciences.
[72] Alexander Golbraikh,et al. Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection , 2002, J. Comput. Aided Mol. Des..
[73] Roberto Todeschini,et al. Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 1. Theory of the Novel 3D Molecular Descriptors , 2002, J. Chem. Inf. Comput. Sci..
[74] H. Ginsburg,et al. A non-radiolabelled ferriprotoporphyrin IX biomineralisation inhibition test for the high throughput screening of antimalarial compounds. , 2002, Experimental parasitology.
[75] R. Chicharro,et al. Synthesis of quinoxaline derivatives from substituted acetanilides through intramolecular quaternization reactions , 2002 .
[76] Robert G. Ridley,et al. Medical need, scientific opportunity and the drive for antimalarial drugs , 2002, Nature.
[77] Roberto Todeschini,et al. Handbook of Molecular Descriptors , 2002 .
[78] A. Tropsha,et al. Beware of q2! , 2002, Journal of molecular graphics & modelling.
[79] D. Engman,et al. International Journal for Parasitology 31 (2001) 472±481 www.parasitology-online.com Invited Review The life cycle of Trypanosoma cruzi revisited , 2001 .
[80] T. Gardner,et al. Treatment of Giardiasis , 2001, Clinical Microbiology Reviews.
[81] A. Baldi,et al. Detection of circulating malignant cells by RT-PCR in long-term clinically disease-free I stage melanoma patients. , 2000, Anticancer research.
[82] Ernesto Estrada,et al. A novel approach for the virtual screening and rational design of anticancer compounds. , 2000, Journal of medicinal chemistry.
[83] M. Karelson. Molecular descriptors in QSAR/QSPR , 2000 .
[84] R. Haselkorn,et al. Growth of Toxoplasma gondii is inhibited by aryloxyphenoxypropionate herbicides targeting acetyl-CoA carboxylase. , 1999, Proceedings of the National Academy of Sciences of the United States of America.
[85] Ramón García-Domenech,et al. Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach , 1998, Journal of computer-aided molecular design.
[86] J. Ruiz,et al. Approaches to 1,1-disubstituted cinnolin-3-ylio oxides: synthesis and reactivity of a new class of heterocyclic betaines , 1997 .
[87] E. Frixione,et al. Ca2+‐Dependence of Conoid Extrusion in Toxoplasma gondii Tachyzoites , 1996, The Journal of eukaryotic microbiology.
[88] Y. Hattori,et al. Effects of cyclosporin A and FK506 on nitric oxide and tetrahydrobiopterin synthesis in bacterial lipopolysaccharide-treated J774 macrophages. , 1995, Cellular immunology.
[89] J. Ruiz,et al. Cytostatic activity against HeLa cells of a series of indazole and indole derivatives; synthesis and evaluation of some analogues , 1995 .
[90] J. Ruiz,et al. Synthesis of Quaternary Indoxyl Derivatives by Intramolecular Cyclization of Some Substituted Acetophenones. , 1994 .
[91] J. Ruiz,et al. Synthesis of Quaternary Indoxyl Derivatives by Intramolecular Cyclization of Some Substituted Acetophenones , 1994 .
[92] J. Ruiz,et al. Heterocyclization of N′,N′‐Disubstituted 2‐Halogenobenzohydrazides to 1,1‐Disubstituted Indazol‐3‐ylio Oxides. , 1993 .
[93] Ekaterina Gordeeva,et al. Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research , 1993, J. Chem. Inf. Comput. Sci..
[94] J. Ruiz,et al. Reactivity of 1,1-disubstituted indazol-3-ylio oxides: synthesis of some substituted indazolols and indazolinones , 1993 .
[95] J. Glasby,et al. Encyclopedia of antibiotics , 1992 .
[96] J. Haynes,et al. Quantitative assessment of antimalarial activity in vitro by a semiautomated microdilution technique , 1979, Antimicrobial Agents and Chemotherapy.
[97] Martin Negwer. Organic-chemical drugs and their synonyms/ by Martin Negwer , 1978 .
[98] J. W. COOK,et al. “The Merck Index” , 1953, Nature.