Antiprotozoan lead discovery by aligning dry and wet screening: prediction, synthesis, and biological assay of novel quinoxalinones.

[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, The 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.