AfroDb: A Select Highly Potent and Diverse Natural Product Library from African Medicinal Plants
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{"title"=>"AfroDb: A Select Highly Potent and Diverse Natural Product Library from African Medicinal Plants", "type"=>"journal", "authors"=>[{"first_name"=>"Fidele", "last_name"=>"Ntie-Kang"}, {"first_name"=>"Denis", "last_name"=>"Zofou"}, {"first_name"=>"Smith B.", "last_name"=>"Babiaka"}, {"first_name"=>"Rolande", "last_name"=>"Meudom"}, {"first_name"=>"Michael", "last_name"=>"Scharfe"}, {"first_name"=>"Lydia L.", "last_name"=>"Lifongo"}, {"first_name"=>"James A.", "last_name"=>"Mbah"}, {"first_name"=>"Luc Meva’a", "last_name"=>"Mbaze"}, {"first_name"=>"Wolfgang", "last_name"=>"Sippl"}, {"first_name"=>"Simon M. N.", "last_name"=>"Efange"}], "year"=>2013, "source"=>"PLoS ONE", "identifiers"=>{"sgr"=>"84891425051", "doi"=>"10.1371/journal.pone.0078085", "pui"=>"563085865", "pmid"=>"24205103", "scopus"=>"2-s2.0-84891425051", "issn"=>"1932-6203"}, "id"=>"2cc88123-11a1-37ff-920c-d48ea21add6a", "abstract"=>"Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. We assess the bioactivity and \"drug-likeness\" of a relatively small but structurally diverse dataset (containing >1,000 compounds) from African medicinal plants, which have been tested and proven a wide range of biological activities. The geographical regions of collection of the medicinal plants cover the entire continent of Africa, based on data from literature sources and information from traditional healers. For each isolated compound, the three dimensional (3D) structure has been used to calculate physico-chemical properties used in the prediction of oral bioavailability on the basis of Lipinski's \"Rule of Five\". A comparative analysis has been carried out with the \"drug-like\", \"lead-like\", and \"fragment-like\" subsets, as well as with the Dictionary of Natural Products. A diversity analysis has been carried out in comparison with the ChemBridge diverse database. Furthermore, descriptors related to absorption, distribution, metabolism, excretion and toxicity (ADMET) have been used to predict the pharmacokinetic profile of the compounds within the dataset. Our results prove that drug discovery, beginning with natural products from the African flora, could be highly promising. The 3D structures are available and could be useful for virtual screening and natural product lead generation programs.", "link"=>"http://www.mendeley.com/research/afrodb-select-highly-potent-diverse-natural-product-library-african-medicinal-plants", "reader_count"=>66, "reader_count_by_academic_status"=>{"Unspecified"=>3, "Professor > Associate Professor"=>2, "Student > Doctoral Student"=>2, "Researcher"=>4, "Student > Ph. D. Student"=>20, "Student > Postgraduate"=>3, "Student > Master"=>8, "Other"=>6, "Student > Bachelor"=>15, "Lecturer > Senior Lecturer"=>3}, "reader_count_by_user_role"=>{"Unspecified"=>3, "Professor > Associate Professor"=>2, "Student > Doctoral Student"=>2, "Researcher"=>4, "Student > Ph. D. Student"=>20, "Student > Postgraduate"=>3, "Student > Master"=>8, "Other"=>6, "Student > Bachelor"=>15, "Lecturer > Senior Lecturer"=>3}, "reader_count_by_subject_area"=>{"Unspecified"=>5, "Engineering"=>11, "Biochemistry, Genetics and Molecular Biology"=>8, "Agricultural and Biological Sciences"=>17, "Pharmacology, Toxicology and Pharmaceutical Science"=>3, "Chemical Engineering"=>1, "Chemistry"=>16, "Computer Science"=>4, "Medicine and Dentistry"=>1}, "reader_count_by_subdiscipline"=>{"Engineering"=>{"Engineering"=>11}, "Chemistry"=>{"Chemistry"=>16}, "Medicine and Dentistry"=>{"Medicine and Dentistry"=>1}, "Agricultural and Biological Sciences"=>{"Agricultural and Biological Sciences"=>17}, "Computer Science"=>{"Computer Science"=>4}, "Biochemistry, Genetics and Molecular Biology"=>{"Biochemistry, Genetics and Molecular Biology"=>8}, "Unspecified"=>{"Unspecified"=>5}, "Pharmacology, Toxicology and Pharmaceutical Science"=>{"Pharmacology, Toxicology and Pharmaceutical Science"=>3}, "Chemical Engineering"=>{"Chemical Engineering"=>1}}, "reader_count_by_country"=>{"Brazil"=>1, "Switzerland"=>1, "Spain"=>1, "Costa Rica"=>1}, "group_count"=>5}

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Figshare

  • {"files"=>["https://ndownloader.figshare.com/files/4365853"], "description"=>"<p>(A) MW, (B) log <i>P</i>, (C) HBA and (D) HBD. DNP in red and AfroDb in blue. For subfigure B, the <i>x</i>-axis label is the lower limit of binned data, e.g. −2 is equivalent to −2 to −1.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837120, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g005"], "stats"=>{"downloads"=>0, "page_views"=>3, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Comparison_of_property_distribution_for_the_two_datasets_by_percentage_distributions_/837120", "title"=>"Comparison of property distribution for the two datasets by percentage distributions.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4366108"], "description"=>"<p>Summary of average predicted pharmacokinetic property distributions of the total AfroDb library in comparison with the various subsets.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837133, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.t002"], "stats"=>{"downloads"=>5, "page_views"=>10, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Summary_of_average_predicted_pharmacokinetic_property_distributions_of_the_total_AfroDb_library_in_comparison_with_the_various_subsets_/837133", "title"=>"Summary of average predicted pharmacokinetic property distributions of the total AfroDb library in comparison with the various subsets.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365796"], "description"=>"<p>(A) The distribution of the calculated log <i>P</i> versus MW, (B) HBA against MW, (C) HBD against MW and (D) NRB versus MW. LCR represents the Lipinski compliant regions.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837118, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g004"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Pairwise_comparison_of_mutual_relationships_between_molecular_descriptors_/837118", "title"=>"Pairwise comparison of mutual relationships between molecular descriptors.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365595"], "description"=>"<p>(A, B) Histogram of Lipinski violations as a percentage of the AfroDb data set and molar weight distribution, respectively. (C, D, E, F) Distribution curves of the log <i>P</i>, HBA, HBD and NRB, respectively for the 1,008 compounds currently in AfroDb. For subfigure B, the <i>x</i>-axis label is the lower limit of binned data, e.g. 0 is equivalent to 0 to 100.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837115, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g002"], "stats"=>{"downloads"=>0, "page_views"=>2, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Graph_distribution_of_features_that_determine_8220_drug_likeness_8221_/837115", "title"=>"Graph distribution of features that determine “drug-likeness”.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4366069"], "description"=>"<p>2D structures of selected promising compounds derived from the African flora and included in AfroDb.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837132, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g011"], "stats"=>{"downloads"=>2, "page_views"=>18, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_2D_structures_of_selected_promising_compounds_derived_from_the_African_flora_and_included_in_AfroDb_/837132", "title"=>"2D structures of selected promising compounds derived from the African flora and included in AfroDb.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4366021"], "description"=>"<p>A principal component analysis (PCA) plot, showing the comparison of the chemical space defined by the NPs in AfroDb (green) and the chemical space represented by NPs in the ChemBridge Diversity (red) databases.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837129, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g009"], "stats"=>{"downloads"=>1, "page_views"=>13, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_A_principal_component_analysis_PCA_plot_showing_the_comparison_of_the_chemical_space_defined_by_the_NPs_in_AfroDb_green_and_the_chemical_space_represented_by_NPs_in_the_ChemBridge_Diversity_red_databases_/837129", "title"=>"A principal component analysis (PCA) plot, showing the comparison of the chemical space defined by the NPs in AfroDb (green) and the chemical space represented by NPs in the ChemBridge Diversity (red) databases.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365991"], "description"=>"<p>Comparison of typical physico-chemical property distributions (MW, HBA, HBD, NCC, NO, NRB, log <i>P</i>, NR and TPSA) in the AfroDb (green) and ChemBridge Diverset (red) database. All histograms and scatterplots were generated with the R software <a href=\"http://www.plosone.org/article/info:doi/10.1371/journal.pone.0078085#pone.0078085-R1\" target=\"_blank\">[85]</a>.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837126, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g008"], "stats"=>{"downloads"=>1, "page_views"=>12, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_A_simple_descriptor_based_comparison_of_the_AfroDb_database_and_the_ChemBridge_Diversity_database_/837126", "title"=>"A simple descriptor-based comparison of the AfroDb database and the ChemBridge Diversity database.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365952"], "description"=>"<p>(A) logB/B, (B) log<i>K</i><sub>HSA</sub>, (C) logHERG. For subfigure B, the <i>x</i>-axis label is the lower limit of binned data, e.g. −2 is equivalent to −2 to −1. The colour codes are according to <a href=\"http://www.plosone.org/article/info:doi/10.1371/journal.pone.0078085#pone-0078085-g005\" target=\"_blank\">Figure 5</a>.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837123, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g007"], "stats"=>{"downloads"=>1, "page_views"=>11, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Distibution_curves_for_some_computed_ADME_parameters_/837123", "title"=>"Distibution curves for some computed ADME parameters.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365919"], "description"=>"<p>Blue = AfroDb library, red = “drug-like” subset, green = “lead-like” subset and violet = “fragment-like” subset.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837122, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g006"], "stats"=>{"downloads"=>1, "page_views"=>3, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Distribution_curves_for_stars_within_the_AfroDb_library_along_with_the_standard_8220_drug_like_8221_8220_lead_like_8221_and_8220_fragment_like_8221_subsets_/837122", "title"=>"Distribution curves for #stars within the AfroDb library, along with the standard “drug-like”, “lead-like” and “fragment-like” subsets.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4366087"], "description"=>"<p>Sources and biological activities of metabolites with calculated log <i>P</i>>14 found in AfroDb.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837135, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.t001"], "stats"=>{"downloads"=>0, "page_views"=>2, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Sources_and_biological_activities_of_metabolites_with_calculated_log_P_14_found_in_AfroDb_/837135", "title"=>"Sources and biological activities of metabolites with calculated log <i>P</i>>14 found in AfroDb.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4366123"], "description"=>"<p>Summary of selected promising potent compounds derived from African medicinal plants and currently included in AfroDb.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837134, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.t003"], "stats"=>{"downloads"=>0, "page_views"=>3, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Summary_of_selected_promising_potent_compounds_derived_from_African_medicinal_plants_and_currently_included_in_AfroDb_/837134", "title"=>"Summary of selected promising potent compounds derived from African medicinal plants and currently included in AfroDb.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365703"], "description"=>"<p>2D structures of the three compounds with log <i>P</i> values >14, included in AfroDb.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837116, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g003"], "stats"=>{"downloads"=>0, "page_views"=>1, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_2D_structures_of_the_three_compounds_with_log_P_values_14_included_in_AfroDb_/837116", "title"=>"2D structures of the three compounds with log <i>P</i> values >14, included in AfroDb.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4366045"], "description"=>"<p>MCSS panel in AfroDb, featuring the most common cyclic structures included in the database.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837130, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g010"], "stats"=>{"downloads"=>1, "page_views"=>8, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_MCSS_panel_in_AfroDb_featuring_the_most_common_cyclic_structures_included_in_the_database_/837130", "title"=>"MCSS panel in AfroDb, featuring the most common cyclic structures included in the database.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365349", "https://ndownloader.figshare.com/files/4365355", "https://ndownloader.figshare.com/files/4365370", "https://ndownloader.figshare.com/files/4365379", "https://ndownloader.figshare.com/files/4365388"], "description"=>"<div><p>Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. We assess the bioactivity and “drug-likeness” of a relatively small but structurally diverse dataset (containing >1,000 compounds) from African medicinal plants, which have been tested and proven a wide range of biological activities. The geographical regions of collection of the medicinal plants cover the entire continent of Africa, based on data from literature sources and information from traditional healers. For each isolated compound, the three dimensional (3D) structure has been used to calculate physico-chemical properties used in the prediction of oral bioavailability on the basis of Lipinski’s “Rule of Five”. A comparative analysis has been carried out with the “drug-like”, “lead-like”, and “fragment-like” subsets, as well as with the Dictionary of Natural Products. A diversity analysis has been carried out in comparison with the ChemBridge diverse database. Furthermore, descriptors related to absorption, distribution, metabolism, excretion and toxicity (ADMET) have been used to predict the pharmacokinetic profile of the compounds within the dataset. Our results prove that drug discovery, beginning with natural products from the African flora, could be highly promising. The 3D structures are available and could be useful for virtual screening and natural product lead generation programs.</p></div>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837143, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.s001", "https://dx.doi.org/10.1371/journal.pone.0078085.s002", "https://dx.doi.org/10.1371/journal.pone.0078085.s003", "https://dx.doi.org/10.1371/journal.pone.0078085.s004", "https://dx.doi.org/10.1371/journal.pone.0078085.s005"], "stats"=>{"downloads"=>7, "page_views"=>13, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_AfroDb_A_Select_Highly_Potent_and_Diverse_Natural_Product_Library_from_African_Medicinal_Plants_/837143", "title"=>"AfroDb: A Select Highly Potent and Diverse Natural Product Library from African Medicinal Plants", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}
  • {"files"=>["https://ndownloader.figshare.com/files/4365472"], "description"=>"<p>Bar chart showing the distribution of the compounds within AfroDb by region of collection.</p>", "links"=>[], "tags"=>["3 D structures", "screening", "drug discovery", "ADMET", "pharmacokinetic profile", "diversity analysis", "compound datasets", "Natural Products", "literature sources", "generation programs", "Diverse Natural Product Library", "CADD", "drug discovery protocols", "VS", "African flora"], "article_id"=>837112, "categories"=>["Biochemistry", "Genetics", "Pharmacology", "Biotechnology", "Chemical Sciences not elsewhere classified", "Ecology", "Biological Sciences not elsewhere classified", "Information Systems not elsewhere classified", "Infectious Diseases"], "users"=>["Fidele Ntie-Kang", "Denis Zofou", "Smith B. Babiaka", "Rolande Meudom", "Michael Scharfe", "Lydia L. Lifongo", "James A. Mbah", "Luc Meva’a Mbaze", "Wolfgang Sippl", "Simon M. N. Efange"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0078085.g001"], "stats"=>{"downloads"=>0, "page_views"=>2, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Bar_chart_showing_the_distribution_of_the_compounds_within_AfroDb_by_region_of_collection_/837112", "title"=>"Bar chart showing the distribution of the compounds within AfroDb by region of collection.", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-10-30 21:01:37"}

PMC Usage Stats | Further Information

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Relative Metric

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