Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition最新文献

{"title":"PANELFIT-LAWSci-02 Workshop: H2020 Challenges in Law, Technology, Life, and Social Sciences","authors":"A. Duardo-Sánchez, I. D. M. Beriain, C. Casabona","doi":"10.3390/MOL2NET-04-06145","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06145","url":null,"abstract":"Dear colleagues worldwide,Welcome to the workshop PANELFIT-LAWSci-02, H2020 Challenges in Law, Technology, Life, and Social Sciences; which was held from 2018-Nov-01 to 2019-Jan-25, MDPI AG, SciForum Platform, Basel, Switzerland. This workshop is associated to the European Commission Project PANELFIT H2020. In this sense, the workshop series will help to attract the attention of the pubic worldwide over the topics of the project. The project is concerned about changes in the regulation of ICT research and innovation are opening up a new scenario. It is expected that stakeholders, policy makers, and end users adapt to them as soon as possible. This, however, might be hard, especially for SMEs. PANELFIT is firmly committed to facilitating this adaptation process by producing a set of editable, open access Guidelines, validated by two data protection agencies. Once produced, they will serve as operational standards able to reduce the ethical and legal issues posed by ICT technologies while promoting innovation and market growth, enabling high-quality job creation and ensuring an adequate level of privacy and security/cybersecurity. Furthermore, we will produce a complementary set of six outcomes to 1) suggest possible concrete improvements to the current regulatory and governance framework, both at the EU and the national level, 2) create mutual learning and support tools and to promote networking among stakeholders and policy makers and 3) increase the quantity and quality of the information available to policy makers, professionals, researchers, journalists and the public. All these outcomes will be produced by a co-creation process involving policy makers, stakeholders, and end-users. They will all participate in the creation of the main outcomes of the project through a range of engagement activities that includes workshops, public consultations, encounters, surveys, etc. This will be combined with a strong communication and dissemination strategy that includes numerous activities, such as webinars, MOOC courses, public debates, a constant use of a web site and social networks and the creation of a Platform for Mutual Learning, which is meant to become the reference forum for the discussion of the issues at stake even after the end of the project. The participation in PANELFIT of the European Data Journalism Network, with an aggregated web audience of almost 70 million monthly visits will help us reach this aim.In this sense, LAWSci workshop series associated this year to PANELFIT Project in order to promote multidisciplinary collaborations and debate in the frontiers of Law, Technology, Life, and Social Sciences. The interaction between bio-science and ICTs has forged great developments in many fields. However, the appreciation of these discoveries is sadly, all too often, accompanied by a lack of understanding of the legal implications. This conference series aims to provide a reference to the various legal avenues that are available for the p","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75050079","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}

{"title":"Characterization and overexpression of a glucanase from a newly isolated B. subtilis strain","authors":"Houda Hmani, L. Daoud, M. Ali, Adel Haj Brahim, Mouna Jlidi, S. Bejar, Mamdouh Ben Ali","doi":"10.3390/MOL2NET-04-06144","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06144","url":null,"abstract":"Glucanases are enzymes that hydrolysis glucans which are the major cell wall components in cereals. Newly isolated bacteria assigned as Bacillus subtilis HB2, produces a monomeric glucanase (GLU HB2) of a molecular mass of 75 kDa. GLU HB2 has an optimal activity at pH 5 and 55 °C. It is extremely stable at a broad range of pH and temperature up to 65 °C, in presence of 5 mM of CaCl2. In order to overcome the enzymatic inhibition problem observed in wild-type strains, GluHB2 gene was integrated into the genome of B. subtilis HB2 and the recombinant strain was named HB2G. The correlation of glucanase production with bacterial growth shows that the level of expression of HB2G remains low and relatively comparable to the wild-type strain. But in terms of productivity, the HB2G strain is more productive throughout bacterial culture. This low production and growth of the recombinant strain can be attributed to the toxicity of the overexpression of the glucanase gene under a constitutive promoter.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80620415","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}

{"title":"MOL2NET: FROM MOLECULES TO NETWORKS (PROC. BOOK), ISBN: 978-3-03842-820-6, 2019, Vol. 4, 2985 pp.","authors":"H. González-Díaz, S. Arrasate, N. Sotomayor, E. Lete, F. Cossío, M. Sylla, D. Bonchev, S. Basak, D. Quesada, Irina Moreia, A. Duardo-Sánchez, A. Reitz, M. Fiandaca, J. Chou, M. Scotti","doi":"10.3390/MOL2NET-04-06143","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06143","url":null,"abstract":"Conference: Proceedings of the conference MOL2NET International Conference on Multidisciplinary Sciences (4th edition), 2018 is part of a year-round worldwide conference series hosted by MDPI Sciforum, Basel, Switzerland. This conference series has had organized more than 20 associated workshop series in universities worldwide: USA, France, Portugal, Spain, China, Chile, Brazil, India, etc. These workshop series run in person and/or online. Some of these workshops are the SRI-10 St Thomas University (STU)- Miami Dade College (MDC), Miami, USA; USINEWS-02 University of Minnesota, USA; BIOCHEMPHYS-01 CNAM, Paris, France; WCUCW, West Coast University, Miami, USA; IWMEDIC UDC, Coruna, Spain, LAWSCI-02, UPV/EHU, Bilbao, Spain, etc. Workshops allow both in person and/or online only publication of papers, research highlights of previous papers, letters, short reviews, etc. Topics: The topics are multidisciplinary covering, but not limited to, Chemistry (All areas), Physics, Biology, Ecology, Statistics, Bioinformatics, Education, Nanotechnology, Materials, Computational, Complex Networks, Legal, and Social sciences, etc. Statistics: This edition hosted >10 workshops that attracted >300 communications submitted by >700 authors. We organized 7 special issues published in JCR journals (MDPI editorial) such as Molecules, Entropy, and Appl. Sci. We also organized 3 bootcamps, hand-training, or capstone courses in MDC, Miami, WCU Miami, and UPV/EHU Bilbao. Proceedings Book: The present book of proceedings have been released in two versions. The first is a short version without communications including links to online versions of all communications (only 94 pages). The second one is the long version including full text of all communications and abstracts (2985 pages). Download short version from MDPI AG Sciforum publisher link: https://sciforum.net/paper/view/conference/6143. We released long versiong to Researchgate public repository: https://www.researchgate.net/project/Mol2Net-conf-series. Thank you very much to all colleagues for your kind support.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"335 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80607735","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}

{"title":"Machine learning techniques and the identification of new potentially active compounds against Leishmania infantum.","authors":"Naivi Flores Balmaseda, Susana Rojas Socarrás, J. A. C. Garit","doi":"10.3390/MOL2NET-04-06141","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06141","url":null,"abstract":"Leishmaniasis is defined as a set of diseases of very varied clinical presentation produced by obligate intracellular parasites belonging to the genus Leishmania. They have been classified by the World Health Organization in category I of infectious diseases and are part of neglected tropical pathologies. Leishmania infantum mainly affects children under five years of age and has been associated with an increase in the appearance of cutaneous and visceral leishmaniasis. The search for new therapeutic alternatives remains a challenge and in silico studies are alternative tools to solve this problem. With the main objective of identify potentially effective compounds against Leishmania infantum through in silico studies, artificial Intelligence techniques implemented in the WEKA program and molecular descriptors 0D-2D of DRAGON software are used in this research. A new database was created and the clusters analysis (AC) k-means was used to design the training and prediction series. Four models were obtained with the following techniques: IBk, J48, MLP and SMO that reached percentages of classification higher than 80% for training and prediction series, whose predictive power was confirmed through external and internal validation procedures. The use of the models obtained in the virtual screening of the international database DrugBank and synthesis compounds allowed the optimal identification of 120 new potentially active compounds against Leishmania infantum amastigote form.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88473813","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}

{"title":"Analysis of chemical composition of Cissus incisa leaves by GC/MS","authors":"Deyani Nocedo-Mena, Mauricio González-Ferrara, M. D. R. Camacho-Corona","doi":"10.3390/MOL2NET-04-06142","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06142","url":null,"abstract":"The human being since ancient times has sought in plants to cure their various diseases. The plants used for traditional medicine contain a wide range of substances that can be used to treat chronic and infectious diseases. Phytochemical researchers have great interest in the selection of medicinal plants for new therapies. In the present study, the bioactive components of the leaves of Cissus incisa have been identified using gas chromatography-mass spectrum (GC-MS). Sixteen compounds were identified in hexane extract. β-Sitosterol (19.445%) was the predominant compound in the hexane extract, which is a well-known biologically active compound. All compounds are reported for the first time in the species. The present investigation is the base for a later phytochemical study. With which it is possible to isolate different metabolites of biological interest.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87475936","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}

{"title":"Assessing the effect of calcium and magnesium ions in the structural stability of the protein kinase A through molecular dynamics simulations","authors":"J. A. Morales, Jocelyn Solorza, Rodrigo Recabarren","doi":"10.3390/MOL2NET-04-06139","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06139","url":null,"abstract":"Protein kinase A (PKA) is part of the big family of protein kinases, whose role consists in catalyzing the transfer of a phosphate group from an ATP molecule to a peptide substrate. While Mg2+ is the preferred cofactor in kinases, it has been proven experimentally than other divalent metals such as Ca2+ can also promote the phosphoryl transfer but not with the same efficiency achieved with Mg2+. Recent crystallographic and kinetic data for PKA have shown that the presence of Ca2+ would allow the transfer of a phosphate group from ATP to the substrate SP20 but the products would be trapped at the active site of the enzyme. Based on these experimental results, the main goal of this research was to determine how the retention of the products occurs and to identify which interactions in the presence of Ca2+ overstabilize the final state of the catalysis in PKA. In order to get a better understanding of these events, PKA in its product state was evaluated through molecular dynamics simulations using two previously crystallized systems, one using the ion Mg2+ as a cofactor, and other using the Ca2+ ion. The results obtained suggest that the stable coordination of seven ligands around Ca2+ not only allows to the phosphorylated substrate to coordinate Ca1, but also Ca2, interaction not present in the crystal structure. By means of structural analysis, it was corroborated that in PKA with Ca2+ there is a reduced mobility of the glycine-rich loop, moiety whose function is to cover the active site by hydrogen bonds that interact with the phosphorylated substrate. In this way, it was identified that the residues Thr51 and Ser53 located in this loop form hydrogen bonds with the substrate pSP20 which are more stable in the system with Ca2+ compared to Mg2+. These results were supported by binding energy calculations, using the MMPBSA method. Overall, this information provides a better understanding of the structural mechanism by which Ca2+ inhibits the activity of protein kinase A and gives new insights into the possible regulatory mechanism of Ca2+ on protein kinases.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78891152","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}

{"title":"Assessing the halophilic character of ADP-dependent sugar kinases from the archeon order Methanosarcinales","authors":"Pablo A Cea, F. González-Ordenes, V. Castro-Fernández, V. Guixé","doi":"10.3390/MOL2NET-04-06138","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06138","url":null,"abstract":"Halophilic organisms have evolved to live in environments of high salinity, therefore theirmolecular machinery has adapted to carry out its functions in presence of molar concentrations ofsalt. Most of the work aimed to understand the structural adaptations of these proteins has beendone using proteins from the archeon class Halobacteria. Proteins from these organisms arecharacterized by a low abundance of basic residues and a high amount of acidic residues, whichaccumulate on the protein surface, coupled with a reduction of bulky hydrophobic residues in itscore [1]. Nevertheless, halophilic organisms have been reported in a wide variety of taxa, includingother archaea orders, which their adaptation mechanisms have not been explored. To evaluate theubiquity of the protein structural adaptations found in Halobacteria, we built homology modelsof ADP-dependent kinases from halophilic and non-halophilic organisms of the archaeal orderMethanosarcinales and compared them to models from Halobacterial and Eucariotic proteins.Our results show that proteins from halophilic organisms of the Methanosarcinales order do notshow the classical bias in amino acid composition observed in Halobacteria, like the reduction ofthe hydrophobic core and negative surface charge. However, experimental characterization of theADP-dependent phosphofructokinase of the halophilic organism Methanohalobium evestigatum(from Methanosarcinales order) confirmed that the protein is indeed halotolerant, and thischaracter can be further exacerbated in presence of osmolytes commonly found on halophilicarchaea, like betaine [2]. These results suggest that the adaptations required to maintain thestructure and function of a protein in extreme salt concentrations can vary widely betweendifferent organisms. These adaptations do not rely exclusively on the amino acidic composition,being instead a product of the coevolutionary process between the protein and its intracellularenvironment. Fondecyt 1150460 \u0000References \u0000[1] Graziano, G., a Merlino, A. (2014). Molecular bases of protein halotolerance. Biochimica et Biophysica Acta(BBA) - Proteins and Proteomics, 1844(4), 850–858[2] Sowers, K. R., a Gunsalus, R. P. (1995). Halotolerance in Methanosarcina spp.: Role of N (sup (epsilon))-Acetyl-(beta)-Lysine,(alpha)-Glutamate, Glycine Betaine, and K (sup+) as Compatible Solutes for OsmoticAdaptation. Applied and environmental microbiology, 61(12), 4382-4388.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85385649","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}

{"title":"A review of some methods that incorporate decision-maker preferences in multi-objective evolutionary optimization using a multi-criteria classification method","authors":"J. P. Sánchez-Solís, E. Fernández, L. Cruz-Reyes, Gilberto Rivera-Zarate, Luis Cisneros","doi":"10.3390/MOL2NET-04-06136","DOIUrl":"https://doi.org/10.3390/MOL2NET-04-06136","url":null,"abstract":"In the real world there are many problems which involve the optimization of multiple objective functions at the same time. These are known as Multi-objective Optimization Problems (MOPs). Solving this kind of problems implies generating a set of good solutions, commonly known as Pareto-optimal solutions. The Multi-Objective Evolutionary Algorithms (MOEAs) have been extensively used to address this type of problems, since it allowing to get a set of the Pareto solutions in a particular run. Nevertheless, finding this solution set does not resolve the problem since the Decision-Maker (DM) still must select from that set the solution that matches more with his/her preferences. Determine the Region of Interest (RoI), in accordance with the DM’s preferences, is an option that would make easy the selection process. The RoI has been defined as the region on the Pareto frontier which suits better to the DM's preferences. In order to help the DM in the selection process, different approaches in literature have added preferential information into the optimization process to lead the search towards the RoI. \u0000 \u0000Such is the case of the approach presented by (Cruz-Reyes et al., 2017) called Hybrid Multi-Criteria Sorting Genetic Algorithm (H-MCSGA). This method addresses the preferences incorporation a priori into a MOEA to characterize the RoI by a multicriteria sorting method called THESEUS (Fernandez et al., 2011). H-MCSGA consists by two phases. First, a metaheuristic is used to create a set of solutions (reference set) that are assigned to ordered classes by the DM. The objective of this process is that the DM's preferences are indirectly reflected in this set. In the second phase, THESEUS is incorporated into an evolutionary algorithm to sort the new solutions created during optimization process. For this, THESEUS uses the reference set, generating selective pressure in the direction of the RoI. The performance of H-MCSGA was verified using nine instances of a public project portfolio problem. The achieve results show that H-MCSGA reach a good definition of the RoI and outperforms the well-known NSGA-II (Deb et al., 2002). A first interactive version of the H-MCSGA is presented in (Cruz-Reyes et al., 2014), where the reference set is updated, only once, while exploration process. Consequently, the DM’s preferences are updated. In examples on the portfolio problem, this proposal maintains its superiority over the NSGAII. \u0000 \u0000Finally, an interactive method more robust is proposed in (Cruz-Reyes et al., 2016) called the Interactive Multi-Criteria Sorting Genetic Algorithm (I-MCSGA). This method allows the DM to assimilate progressively respecting the problem and to clarify his/her preferences. I-MCSGA was assessed on project portfolio optimization problems. This algorithm was measure against with NSGA-II in three and four objectives problems and in nine and sixteen objectives problems with A2-NSGA-III (Jain, Deb, 2013). I-MCSGA presented better outcomes than ","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73481284","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}

{"title":"Synthesis of some new diarylmethanes by McMurry coupling reaction: characterization and antibacterial activity","authors":"Ameni Hadj Mohamed, Meral Görmen, M. E. Arbi, Moncef Msaddek, M. S. Veitía","doi":"10.3390/mol2net-04-06134","DOIUrl":"https://doi.org/10.3390/mol2net-04-06134","url":null,"abstract":"Diarylmethanes (DAMs) and triarylmethanes (TAMs), molecules bearing two or three aryl groups (phenyls or heterocycles) bonded to a central carbon atom, have numerous applications. The biological and therapeutic relevancy of this class of molecules has been demonstrated for various applications in the field of antimicrobials, infectious, cardiovascular and nervous system disorders, genital tract diseases, estrogen-related disorders and bone remodeling. These interesting compounds have also been used as starting materials for the development of high value-added molecules. We report here the synthesis of two new diarylmethanes using a McMurry coupling reaction as well as their antibacterial evaluation.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"79 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78269293","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}

{"title":"Identification of new analgesic candidates through virtual in silico screening and in vivo experimental test.","authors":"Arelys López-Sacerio, Yudith Cañizarez Carmenate, J. Castillo-Garit","doi":"10.3390/mol2net-04-06132","DOIUrl":"https://doi.org/10.3390/mol2net-04-06132","url":null,"abstract":"Currently, pain is closely linked to pathologies of high incidence worldwide. The in silico methods encompass all computer-aided techniques used in the design of compounds with desired properties, avoiding the high costs for the current tasks of synthesis and bioassays. In this sense, the fundamental objective of the present work is the identification of new analgesic candidates through virtual in silico screening using classification trees. For this purpose, a database of the literature is initially collected, and analgesic activity has been reported experimentally. Through the DRAGON software, a series of molecular descriptors were calculated and a Hierarchical Conglomerate Analysis (CAs) was performed in the STATISTICA software, allowing the separation of the initial database in training series and prediction series. Then we proceeded to obtain and validate the model used (Tree J48) through the WEKA software. Of these three compounds were evaluated experimentally in vivo with excellent results as analgesic drugs. In general, we can conclude that the use of these computational tools generates a great saving of resources with respect to traditional methods of analysis and also allows a rapid identification of compounds with a high probability that they are potential analgesics.","PeriodicalId":20475,"journal":{"name":"Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition","volume":"37 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82221374","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}