Pub Date : 2021-11-19DOI: 10.3390/mol2net-07-11829
Carlos Santolaria
{"title":"Machine Learning and drug repositioning","authors":"Carlos Santolaria","doi":"10.3390/mol2net-07-11829","DOIUrl":"https://doi.org/10.3390/mol2net-07-11829","url":null,"abstract":"","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114353721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-18DOI: 10.3390/mol2net-07-11826
Marta Lima, F. Abreu, S. Machado, E. Silva, Milena Melo, José Leandro Duarte, C. Zanta
{"title":"Partial purification and characterization by fluorimetry of lactoferrin of goats","authors":"Marta Lima, F. Abreu, S. Machado, E. Silva, Milena Melo, José Leandro Duarte, C. Zanta","doi":"10.3390/mol2net-07-11826","DOIUrl":"https://doi.org/10.3390/mol2net-07-11826","url":null,"abstract":"","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133433054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-18DOI: 10.3390/mol2net-07-11825
Santiago Aguiar, Edgar Chicaiza, H. Uvidia
{"title":"Characterization of the working conditions in paneleras of the Pastaza canton, Ecuador","authors":"Santiago Aguiar, Edgar Chicaiza, H. Uvidia","doi":"10.3390/mol2net-07-11825","DOIUrl":"https://doi.org/10.3390/mol2net-07-11825","url":null,"abstract":"","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"90 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130939468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-17DOI: 10.3390/mol2net-07-11817
A. Silva, M. F. Agra
{"title":"Pharmacobotanical study of flowers of Brugmansia suaveolens (Willd.) Sweet (Solanaceae - Solanoideae)","authors":"A. Silva, M. F. Agra","doi":"10.3390/mol2net-07-11817","DOIUrl":"https://doi.org/10.3390/mol2net-07-11817","url":null,"abstract":"","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"86 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126137997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-17DOI: 10.3390/mol2net-07-11820
Viviana F Quevedo-Tumailli, Bernabé Ortega-Tenezaca
. Abstract: The use of algorithms to predict optimal results in preclinical malaria assays from a data set that includes the experimental conditions of preclinical assays and characteristics of proteins, genes and chromosomes is a breakthrough in research. The process from data collection to data processing takes 70 percent of the time to develop. The process from the creation of preliminary models to the production of the model takes 30 percent of the total research time. There are several databases such as ChEMBL, Uniprot and NCBI-GDV that allow the collection of information on both preclinical assays and characteristics of any species, in this case study is plasmodium falciparum . This species is a major public health problem in tropical and subtropical countries. P. falciparum usually causes high fever, diarrhea, chills and in a few hours, it can evolve to a severe case causing death. The use of different algorithms such as: Linear Discriminant Analysis (LDA), Classification Tree with Univariate Splits (CTUS), Classification Tree with Linear Combinations (CTLC), and so on. The use of these algorithms and the perturbation theory allows pharmaceutical industries to optimize preclinical testing processes obtaining the most optimal models with a high percentage of specificity and sensitivity.
{"title":"PTML in optimizing preclinical plasmodium assays","authors":"Viviana F Quevedo-Tumailli, Bernabé Ortega-Tenezaca","doi":"10.3390/mol2net-07-11820","DOIUrl":"https://doi.org/10.3390/mol2net-07-11820","url":null,"abstract":". Abstract: The use of algorithms to predict optimal results in preclinical malaria assays from a data set that includes the experimental conditions of preclinical assays and characteristics of proteins, genes and chromosomes is a breakthrough in research. The process from data collection to data processing takes 70 percent of the time to develop. The process from the creation of preliminary models to the production of the model takes 30 percent of the total research time. There are several databases such as ChEMBL, Uniprot and NCBI-GDV that allow the collection of information on both preclinical assays and characteristics of any species, in this case study is plasmodium falciparum . This species is a major public health problem in tropical and subtropical countries. P. falciparum usually causes high fever, diarrhea, chills and in a few hours, it can evolve to a severe case causing death. The use of different algorithms such as: Linear Discriminant Analysis (LDA), Classification Tree with Univariate Splits (CTUS), Classification Tree with Linear Combinations (CTLC), and so on. The use of these algorithms and the perturbation theory allows pharmaceutical industries to optimize preclinical testing processes obtaining the most optimal models with a high percentage of specificity and sensitivity.","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"60 40","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134224806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-17DOI: 10.3390/mol2net-07-11819
N. Atamas, D. Gavryushenko, K. Yablochkova, M. Lazarenko
{"title":"Model representation of diffusion near the triple point of argon","authors":"N. Atamas, D. Gavryushenko, K. Yablochkova, M. Lazarenko","doi":"10.3390/mol2net-07-11819","DOIUrl":"https://doi.org/10.3390/mol2net-07-11819","url":null,"abstract":"","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"148 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122468327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-17DOI: 10.3390/mol2net-07-11818
Edson Da Silva, S. Machado, F. Galdino, Milena DE MELO, Marta Lima, C. Zanta, José Leandro Duarte
{"title":"Partial purification and characterization by fluorimetry and spectrophotometry of buffalo lactoferrin.","authors":"Edson Da Silva, S. Machado, F. Galdino, Milena DE MELO, Marta Lima, C. Zanta, José Leandro Duarte","doi":"10.3390/mol2net-07-11818","DOIUrl":"https://doi.org/10.3390/mol2net-07-11818","url":null,"abstract":"","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"17 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124580678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-17DOI: 10.3390/mol2net-07-11814
Natália F de Sousa, Pollyana E Silva, H. Souza, Normando Costa, M. Scotti, L. Scotti, P. de Athayde Filho, J. Barbosa Filho
Abstract. Introduction: Piperine is a natural alkaloid found in Piper nigrum. This work aims to perform a virtual screening of 20 synthetic piperine derivatives with potential anti-leishmanial activity. Methodology: A classificatory prediction model concerning the Leishmania infantum Promastigote cell form in Knime software was built. The compounds were subjected to Molecular Docking in the Molegro Virtual Docker v.6.0.1 software, using the CYP51 target complexed to the inhibitor Fluconazole obtained from the Protein Data Bank. The molecules under study were submitted to a consensus calculation involving the activity probability obtained in the elaborated model, as well as in the molecular docking simulation performed. Results: The prediction model was more than 78% accurate in the test and in the cross-validation, selecting the 20 synthetic derivatives under study as potentially active for the promastigote form. In Docking, only
{"title":"Virtual screening of piperine derivatives with potential anti-leishmanial activity","authors":"Natália F de Sousa, Pollyana E Silva, H. Souza, Normando Costa, M. Scotti, L. Scotti, P. de Athayde Filho, J. Barbosa Filho","doi":"10.3390/mol2net-07-11814","DOIUrl":"https://doi.org/10.3390/mol2net-07-11814","url":null,"abstract":"Abstract. Introduction: Piperine is a natural alkaloid found in Piper nigrum. This work aims to perform a virtual screening of 20 synthetic piperine derivatives with potential anti-leishmanial activity. Methodology: A classificatory prediction model concerning the Leishmania infantum Promastigote cell form in Knime software was built. The compounds were subjected to Molecular Docking in the Molegro Virtual Docker v.6.0.1 software, using the CYP51 target complexed to the inhibitor Fluconazole obtained from the Protein Data Bank. The molecules under study were submitted to a consensus calculation involving the activity probability obtained in the elaborated model, as well as in the molecular docking simulation performed. Results: The prediction model was more than 78% accurate in the test and in the cross-validation, selecting the 20 synthetic derivatives under study as potentially active for the promastigote form. In Docking, only","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114516493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-11-17DOI: 10.3390/mol2net-07-11821
Viviana F Quevedo-Tumailli
{"title":"Chromosomics and its important role in research.","authors":"Viviana F Quevedo-Tumailli","doi":"10.3390/mol2net-07-11821","DOIUrl":"https://doi.org/10.3390/mol2net-07-11821","url":null,"abstract":"","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"39 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131620562","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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