Pub Date : 2019-10-03DOI: 10.3390/mol2net-05-06263
N. Semmar, Sana Zouaoui
Abstract. This communication presents a preliminary update on pharmacologically evaluated flavonoids under several aspects including: (i) structure-structure associations, (ii) structure-plant affiliations and (iii) structure-activity trends. Although pharmacological evaluations are continuously performed on secondary metabolites, a small fraction of published (elucidated) molecules were revealed to be concerned with lab testing. This resulted in strongly sparse information in literature that did not favor integrative work in this field. While sparse data don’t favor intensive analysis of well target system (e.g. a given pharmacological activity of a given metabolic family associated with a given plant taxon), big sets of cumulated data from many origins provide alternative way for extensive analysis helping to highlight backbone information on target biochemical system. This principle was applied to highlight different structural, functional and chemotaxonomical aspects of pharmacologically evaluated flavonoids.
{"title":"Preliminary updating on structural and chemotaxonomical aspects of pharmacologically evaluated flavonoids","authors":"N. Semmar, Sana Zouaoui","doi":"10.3390/mol2net-05-06263","DOIUrl":"https://doi.org/10.3390/mol2net-05-06263","url":null,"abstract":"Abstract. This communication presents a preliminary update on pharmacologically evaluated flavonoids under several aspects including: (i) structure-structure associations, (ii) structure-plant affiliations and (iii) structure-activity trends. Although pharmacological evaluations are continuously performed on secondary metabolites, a small fraction of published (elucidated) molecules were revealed to be concerned with lab testing. This resulted in strongly sparse information in literature that did not favor integrative work in this field. While sparse data don’t favor intensive analysis of well target system (e.g. a given pharmacological activity of a given metabolic family associated with a given plant taxon), big sets of cumulated data from many origins provide alternative way for extensive analysis helping to highlight backbone information on target biochemical system. This principle was applied to highlight different structural, functional and chemotaxonomical aspects of pharmacologically evaluated flavonoids.","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"193 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116163823","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 : 2019-10-01DOI: 10.3390/mol2net-05-06261
A. Pérez Martínez, Gerardo Casañola-Martín, O. Rivera-Borroto, Karel Dieguez Santana
: Welcome to the MODEC2019 workshop. This is Amazon State University's (UEA) fourth workshop, devoted to the promotion and application of the Multidisciplinary Sciences to the development of natural products and agro-industrial processes in Ecuadorian Amazon regions. This includes the application of Information and Communications Technologies (ICTs) for data analysis and computational model including the fields of Agro-industrial Engineering, Chemistry, Chemical Engineering, Biotechnology, Veterinary Medicine, and/or Environmental Sciences, etc. We invite you to visit the official web of the workshop: https://sciforum.net/conference/mol2net-05/modec-04 This workshop runs online. The online workshop is powered by the SciForum platform of MDPI, hosted by the MOL2NET conference, International Conference on Interdisciplinary Sciences. Please, contact the workshop chairmen for further details. Paper submission is already open and the publication of papers for conference purposes in SciForum platform is free of cost. Publications abstract. Next, be The application of computational chemistry, cheminformatics, and bioinformatics to the discovery of new bioactive compounds within the Ecuadorian Amazon ecosystem which can contribute to the identification of natural agents with drug-like bioactivity that will serve to relieve the symptoms of socially relevant diseases. These findings have the potential to enhance the health, well-being, and quality of life for the native population. This section is devoted to, but not limited to the following fields/subjects of study: description of new bio compounds and data sets, (quantum) similarity measures, similarity/diversity searching, clustering algorithms, QSAR techniques, validation metrics, the discovery of enzyme inhibitors, proteasome, tyrosine, computer-aided molecular design, lead optimization, artificial intelligence and machine learning, multi-target approaches, QSPR, QSAR, QSTR, applied computer sciences, and applied statistics. For the mathematical modeling, papers relating to the use of mathematical tools used to obtain or support the presented results will be shared. These purpose of this research is aimed finding natural products in the Amazonian region of Ecuador linked to agro-industrial processes and the related disciplines such as Chemical Engineering, Biotechnology and environmental processes. The modeling process should strengthen the analysis of the experimental processes in order to describe with adequate precision the processes, phenomena, data, etc. The techniques applied may be statistical or non-statistical consistent with data analysis and computer and communications technologies. The obtained results may be presented in any stage of the model: development, analysis or interpretation. skills and in the application of machine learning algorithms to ligand-based drug discovery. include Evaluation of the agricultural behavior of crops in Amazonian conditions, Crops in Hydroponic Systems and
{"title":"MODEC04-2019, International Workshop on the Natural Products and Agro-Industrial Processes in Ecuadorian Amazon Region","authors":"A. Pérez Martínez, Gerardo Casañola-Martín, O. Rivera-Borroto, Karel Dieguez Santana","doi":"10.3390/mol2net-05-06261","DOIUrl":"https://doi.org/10.3390/mol2net-05-06261","url":null,"abstract":": Welcome to the MODEC2019 workshop. This is Amazon State University's (UEA) fourth workshop, devoted to the promotion and application of the Multidisciplinary Sciences to the development of natural products and agro-industrial processes in Ecuadorian Amazon regions. This includes the application of Information and Communications Technologies (ICTs) for data analysis and computational model including the fields of Agro-industrial Engineering, Chemistry, Chemical Engineering, Biotechnology, Veterinary Medicine, and/or Environmental Sciences, etc. We invite you to visit the official web of the workshop: https://sciforum.net/conference/mol2net-05/modec-04 This workshop runs online. The online workshop is powered by the SciForum platform of MDPI, hosted by the MOL2NET conference, International Conference on Interdisciplinary Sciences. Please, contact the workshop chairmen for further details. Paper submission is already open and the publication of papers for conference purposes in SciForum platform is free of cost. Publications abstract. Next, be The application of computational chemistry, cheminformatics, and bioinformatics to the discovery of new bioactive compounds within the Ecuadorian Amazon ecosystem which can contribute to the identification of natural agents with drug-like bioactivity that will serve to relieve the symptoms of socially relevant diseases. These findings have the potential to enhance the health, well-being, and quality of life for the native population. This section is devoted to, but not limited to the following fields/subjects of study: description of new bio compounds and data sets, (quantum) similarity measures, similarity/diversity searching, clustering algorithms, QSAR techniques, validation metrics, the discovery of enzyme inhibitors, proteasome, tyrosine, computer-aided molecular design, lead optimization, artificial intelligence and machine learning, multi-target approaches, QSPR, QSAR, QSTR, applied computer sciences, and applied statistics. For the mathematical modeling, papers relating to the use of mathematical tools used to obtain or support the presented results will be shared. These purpose of this research is aimed finding natural products in the Amazonian region of Ecuador linked to agro-industrial processes and the related disciplines such as Chemical Engineering, Biotechnology and environmental processes. The modeling process should strengthen the analysis of the experimental processes in order to describe with adequate precision the processes, phenomena, data, etc. The techniques applied may be statistical or non-statistical consistent with data analysis and computer and communications technologies. The obtained results may be presented in any stage of the model: development, analysis or interpretation. skills and in the application of machine learning algorithms to ligand-based drug discovery. include Evaluation of the agricultural behavior of crops in Amazonian conditions, Crops in Hydroponic Systems and ","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"117060817","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 : 2019-09-28DOI: 10.3390/mol2net-05-06259
Christhian Villanueva Medina
Graphical Abstract Abstract. Biofilm formation is considered a defense mechanism against environmental, chemical or biological factors. Some of the main bacteria with greater capacity for the formation of these structures are gram positive, in which Staphylococcus aureus stands out. This bacterium is implicated in a large number of diseases of a livestock nature, such as bovine mastitis, in which the ability to form a biofilm gives the bacteria a high resistance to chemical and antibiotic treatments, causing economic losses to increase. Therefore, the work seeks to identify in a molecular way the genes that are involved in the formation of biofilms, and to know if the bacteria possess one or more of said genes. The bacteria were isolated in the municipalities of Venustiano Carranza (AVC) and Marcos Castellanos (AMC), 39 and 15 respectively, for a total of 55 samples. Total DNA was extracted from all samples, its quality was verified by electrophoresis, to finally perform the genetic detection using endpoint PCR. A total of 10 genes were tested, of which their presence in bacteria with the ability to form biofilms was already proven. The ATCC isolate was used as a positive control. Only the icaD and icaA genes amplified, for a percentage of 27% and 24% respectively for the AMC isolates. In the case Bacterial Electrophoresis PCR and multiplex PCR Results Discussion Conclusion
{"title":"Molecular detection of virulence genes in Staphylococcus aureus associated with bovine mastitis","authors":"Christhian Villanueva Medina","doi":"10.3390/mol2net-05-06259","DOIUrl":"https://doi.org/10.3390/mol2net-05-06259","url":null,"abstract":"Graphical Abstract Abstract. Biofilm formation is considered a defense mechanism against environmental, chemical or biological factors. Some of the main bacteria with greater capacity for the formation of these structures are gram positive, in which Staphylococcus aureus stands out. This bacterium is implicated in a large number of diseases of a livestock nature, such as bovine mastitis, in which the ability to form a biofilm gives the bacteria a high resistance to chemical and antibiotic treatments, causing economic losses to increase. Therefore, the work seeks to identify in a molecular way the genes that are involved in the formation of biofilms, and to know if the bacteria possess one or more of said genes. The bacteria were isolated in the municipalities of Venustiano Carranza (AVC) and Marcos Castellanos (AMC), 39 and 15 respectively, for a total of 55 samples. Total DNA was extracted from all samples, its quality was verified by electrophoresis, to finally perform the genetic detection using endpoint PCR. A total of 10 genes were tested, of which their presence in bacteria with the ability to form biofilms was already proven. The ATCC isolate was used as a positive control. Only the icaD and icaA genes amplified, for a percentage of 27% and 24% respectively for the AMC isolates. In the case Bacterial Electrophoresis PCR and multiplex PCR Results Discussion Conclusion","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"55 1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115977920","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 : 2019-09-26DOI: 10.3390/mol2net-05-06258
Anuraj Nayarisseri
{"title":"Machine Learning, Deep Learning and Artificial Intelligence approach for predicting CRISPR for the Cancer treatment","authors":"Anuraj Nayarisseri","doi":"10.3390/mol2net-05-06258","DOIUrl":"https://doi.org/10.3390/mol2net-05-06258","url":null,"abstract":"","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129092574","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 : 2019-09-24DOI: 10.3390/mol2net-05-06257
M. Aguayo, Scarlett Pérez Olea, Arleth Santiago Martínez, María del Carmen Silva Lucero
Graphical Abstract Abstract. Alzheimer's disease is the most common cause of dementia in elderly people. Currently there are near to 50 million cases of Dementia worldwide, among them 60-70 % correspond to Alzheimer’s disease. Unfortunately, the only diagnosis available is postmortem and there is no treatment or cure. However, studies by several authors have proposed Selenoamides as neuroprotective compounds, since they promote survival pathways on stress conditions. We cultured Dental Pulp Stem Cells (DPSCs) in DMEM/F12 with 10% fetal bovine serum, medium was changed every third day until they reached a confluence of approximately 70-80%, then we treated these cells with the Selenoamides compounds. Cells were fixed with paraformaldehyde (PFH) 4% for immunofluorescence; and protein was extracted for Western blot to detect mesenchymal, stem cell and neuronal markers, such as: CD73, CD13, CD105; and SOX2, OCT4, and Nanog, and b-IIITubulin, respectively. Neuroprotection by Selenoamides compounds was measured with MTT viability assay. We found that one among seven Selenoamide compounds, showed Tooth Donation
{"title":"Effect of Selenoamides compounds on the survival and differentiation of mesenchymal dental pulp stem cells.","authors":"M. Aguayo, Scarlett Pérez Olea, Arleth Santiago Martínez, María del Carmen Silva Lucero","doi":"10.3390/mol2net-05-06257","DOIUrl":"https://doi.org/10.3390/mol2net-05-06257","url":null,"abstract":"Graphical Abstract Abstract. Alzheimer's disease is the most common cause of dementia in elderly people. Currently there are near to 50 million cases of Dementia worldwide, among them 60-70 % correspond to Alzheimer’s disease. Unfortunately, the only diagnosis available is postmortem and there is no treatment or cure. However, studies by several authors have proposed Selenoamides as neuroprotective compounds, since they promote survival pathways on stress conditions. We cultured Dental Pulp Stem Cells (DPSCs) in DMEM/F12 with 10% fetal bovine serum, medium was changed every third day until they reached a confluence of approximately 70-80%, then we treated these cells with the Selenoamides compounds. Cells were fixed with paraformaldehyde (PFH) 4% for immunofluorescence; and protein was extracted for Western blot to detect mesenchymal, stem cell and neuronal markers, such as: CD73, CD13, CD105; and SOX2, OCT4, and Nanog, and b-IIITubulin, respectively. Neuroprotection by Selenoamides compounds was measured with MTT viability assay. We found that one among seven Selenoamide compounds, showed Tooth Donation","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116072872","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 : 2019-09-22DOI: 10.3390/mol2net-05-06256
Harbil Bediaga
{"title":"PTML-LDA One-Condition model for the design of new anti-cancer compounds","authors":"Harbil Bediaga","doi":"10.3390/mol2net-05-06256","DOIUrl":"https://doi.org/10.3390/mol2net-05-06256","url":null,"abstract":"","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127856806","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 : 2019-09-20DOI: 10.3390/mol2net-05-06255
R. García-Domènech, Ines Baptista Peraza, Camila Otero-Pérez, Stephanie González-Apraez, Ana Pertegás-Sevilla, J. Gálvez
Steps to follow in the search of QSAR prediction models by molecular topology Abstract Malaria causes one of the highest mortality rates worldwide. Malaria cases and malaria deaths are still increasing due to, among other factors, the resistance that the parasite has developed to treatments. New molecules have been studied to be used as treatment for this disease. The present study analyzed the antiplasmodial activity of the Aminobicyclo[2.2.2]octan-2-yl 4-aminobutanoates and their ethanoates and propanoates analogs using molecular topology to develop a quantitative structure-activity relation (QSAR) model. Linear discriminant analysis was used to find a mathematical statement able to classify 32 of 35 compounds accurately by their antiplasmodial activity. The model classified 82.35% of molecules considered active with experimental methods, and differentiated 100% of the
{"title":"Application of Molecular Topology to the Analysis of Antimalarial Activity of 4-Aminobicyclo[2.2.2]Octan-2-yl 4-Aminobutanoate and their Equivalents Ethanoates and Propanoates","authors":"R. García-Domènech, Ines Baptista Peraza, Camila Otero-Pérez, Stephanie González-Apraez, Ana Pertegás-Sevilla, J. Gálvez","doi":"10.3390/mol2net-05-06255","DOIUrl":"https://doi.org/10.3390/mol2net-05-06255","url":null,"abstract":"Steps to follow in the search of QSAR prediction models by molecular topology Abstract Malaria causes one of the highest mortality rates worldwide. Malaria cases and malaria deaths are still increasing due to, among other factors, the resistance that the parasite has developed to treatments. New molecules have been studied to be used as treatment for this disease. The present study analyzed the antiplasmodial activity of the Aminobicyclo[2.2.2]octan-2-yl 4-aminobutanoates and their ethanoates and propanoates analogs using molecular topology to develop a quantitative structure-activity relation (QSAR) model. Linear discriminant analysis was used to find a mathematical statement able to classify 32 of 35 compounds accurately by their antiplasmodial activity. The model classified 82.35% of molecules considered active with experimental methods, and differentiated 100% of the","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"8 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123024032","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 : 2019-09-15DOI: 10.3390/mol2net-05-06254
H. González-Díaz, J. Leszczynski, D. Quesada, E. Muratov, Matthew M. Montemore, James R. Green, Suhbash Basak, B. Rasulev, C. Munteanu, A. Pazos, Yasset Pérez-Riverol, G. Castellano, M. Sylla, Daniel Do Santos, N. Cordeiro, Bairong Shen, Pedro L. Fernandes, E. Lete, N. Sotomayor, S. Arrasate, Aliuska Duardo
USA-Europe Data Analysis Training School (USEDAT) is a Multi-center Trans-Atlantic initiative offering hands-on training focused in both Introduction to Experimental Data Recording (NMR, MS, IR, 2DGE, EEG, etc.) and/or posterior Computational Data Analysis (Machine Learning, Complex Networks, etc.). We made emphasis on applications in for Cheminformatics, Bioinformatics, Medicinal Chemistry, Nanotechnology, Systems Biology, Biomedical Engineering, etc. The school also promotes training and knowledge of ethical and legal regulatory issues (GDPR, REACH, OECD, FDA, etc.) about data use and data protection in chemistry and biomedical research. The school is directed to researchers and students worldwide.
美欧数据分析培训学校(USEDAT)是一个多中心跨大西洋倡议，提供实践培训，重点是介绍实验数据记录(NMR, MS, IR, 2DGE, EEG等)和/或后验计算数据分析(机器学习，复杂网络等)。重点在化学信息学、生物信息学、药物化学、纳米技术、系统生物学、生物医学工程等领域的应用。该学院还促进有关化学和生物医学研究中数据使用和数据保护的道德和法律监管问题(GDPR, REACH, OECD, FDA等)的培训和知识。该学院面向全世界的研究人员和学生。
{"title":"USEDAT: USA-Europe Data Analysis Training Worldwide Program, 2019 ed.","authors":"H. González-Díaz, J. Leszczynski, D. Quesada, E. Muratov, Matthew M. Montemore, James R. Green, Suhbash Basak, B. Rasulev, C. Munteanu, A. Pazos, Yasset Pérez-Riverol, G. Castellano, M. Sylla, Daniel Do Santos, N. Cordeiro, Bairong Shen, Pedro L. Fernandes, E. Lete, N. Sotomayor, S. Arrasate, Aliuska Duardo","doi":"10.3390/mol2net-05-06254","DOIUrl":"https://doi.org/10.3390/mol2net-05-06254","url":null,"abstract":"USA-Europe Data Analysis Training School (USEDAT) is a Multi-center Trans-Atlantic initiative offering hands-on training focused in both Introduction to Experimental Data Recording (NMR, MS, IR, 2DGE, EEG, etc.) and/or posterior Computational Data Analysis (Machine Learning, Complex Networks, etc.). We made emphasis on applications in for Cheminformatics, Bioinformatics, Medicinal Chemistry, Nanotechnology, Systems Biology, Biomedical Engineering, etc. The school also promotes training and knowledge of ethical and legal regulatory issues (GDPR, REACH, OECD, FDA, etc.) about data use and data protection in chemistry and biomedical research. The school is directed to researchers and students worldwide.","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"60 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123945720","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 : 2019-09-11DOI: 10.3390/mol2net-05-06253
Viviana Quevedo, Bernabé Ortega-Tenezaca
Graphical Abstract Abstract. Build a Dataset of structural and external variables of the Plasmodium Falciparum organism using the information collected from different databases such as ChEMBL, NCBIGDV and Uniprot to predict the activity of the drug to the gene on the chromosome of this organism and determine if the orientation of the gene it influences this process. In this research work it is important to calculate the Shannon of Entropy in Canonical Smile, Protein Sequences and genes sequences.
{"title":"IF for the dataset of Plasmodium Falciparum","authors":"Viviana Quevedo, Bernabé Ortega-Tenezaca","doi":"10.3390/mol2net-05-06253","DOIUrl":"https://doi.org/10.3390/mol2net-05-06253","url":null,"abstract":"Graphical Abstract Abstract. Build a Dataset of structural and external variables of the Plasmodium Falciparum organism using the information collected from different databases such as ChEMBL, NCBIGDV and Uniprot to predict the activity of the drug to the gene on the chromosome of this organism and determine if the orientation of the gene it influences this process. In this research work it is important to calculate the Shannon of Entropy in Canonical Smile, Protein Sequences and genes sequences.","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"728 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122929058","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 : 2019-09-11DOI: 10.3390/mol2net-05-06252
Bernabé Ortega-Tenezaca, Viviana F Quevedo-Tumailli
Abstract. In the present work, a software module has been developed that allows the selection of continuous variables from an Excel file, which are initially subjected to a process of verification and cleaning of the information, allowing the elimination of cases, or otherwise replacing outliers. With the average value, it is then possible to perform transformation operations such as Identity, exponential, absolute value, numerical power, logarithm, maximum and minimum probability, z-score, harmonic mean sum, Euclidean distance, in batch processing of continuous variables. In the end, the respective results can be obtained within a dataset that can be stored in CSV format, or in turn continue processing with PTML.
{"title":"Batch processing in transformation of continuous variables for PTML Theory","authors":"Bernabé Ortega-Tenezaca, Viviana F Quevedo-Tumailli","doi":"10.3390/mol2net-05-06252","DOIUrl":"https://doi.org/10.3390/mol2net-05-06252","url":null,"abstract":"Abstract. In the present work, a software module has been developed that allows the selection of continuous variables from an Excel file, which are initially subjected to a process of verification and cleaning of the information, allowing the elimination of cases, or otherwise replacing outliers. With the average value, it is then possible to perform transformation operations such as Identity, exponential, absolute value, numerical power, logarithm, maximum and minimum probability, z-score, harmonic mean sum, Euclidean distance, in batch processing of continuous variables. In the end, the respective results can be obtained within a dataset that can be stored in CSV format, or in turn continue processing with PTML.","PeriodicalId":337320,"journal":{"name":"Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition","volume":"40 6","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132692703","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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