This workshop is focus on Machine Learning. Machine learning is the most growing branch of computer science, driven by the ongoing explosion in the availability of data. Machine learning evolved from artificial intelligence and deals with many different problems and aspects to solve various tasks, including knowledge discovery, data mining, decision support and etc. A grand challenge is to discover relevant structural patterns and/or temporal patterns in complex data, which are often hidden and not accessible to the human expert.

Biomedicine is a branch of medical science that applies biological and other natural-science principles to clinical practice. The branch especially applies to biology and physiology, which has been the dominant health system for more than a century. Nowadays, the dramatic growth of medical and biological data has created an unprecedented opportunity for machine learning in the pattern recognition and machine learning community. Many medical and biological problems involve challenging approaches to pattern discovery and learning.

This workshop aims at highlighting the on-going research both the advancement of machine learning technologies and the improvements of biomedicine, and trying to bringing together researchers from the related fields to foster discussion and elicit open problems on machine learning and its applications in biomedicine. The workshop will consist of invited talks, contributed presentations, and posters. We plan to include an opening tutorial and an overview of the state-of-the-art techniques. Invited talks will be given by leading experts from both machine learning and biomedicine. We hope this workshop will not only provide an opportunity for international researchers to exchange ideas and present the latest promising work, but also create a platform to discuss and identify important future topics and directions in related fields for further research and collaboration.

 Dear all we are glad to welcome you to the workshop in research sciences applied in medicinal chemistry 2016, organized by researches from Department of Chemistry, Programa de Pós-Graduação em Produtos Naturais e Sintéticos Bioativos (PgPNSB - Postgraduate Program in Natural Products and Synthetic Bioactive) and Hospital Universitário of Universidade Federal da Paraíba (UFPB). This is workshop also is associated to MOL2NET-2 International Conference on Multidisciplinar Sciences.

Consequently, the present page of the conference will serve as both: (1) publication media for communications, posters, or plenary conferences (videos) and also (2) online discussion media to post comments, questions, and answers about the workshops, respectively. Participants on both events, online discussions at the end of the year and workshop along the year, are entitled to receive attendance certificates from both the WRSAMC workshop and the MOL2NET conference.

Dear all we are glad to welcome you to the SUIWML2016: Soochow University International Workshop Series on Machine Learning and its Applications in Biomedicine. This is one scientific conference series of the School of Computer Science and Technology of Soochow University, PCR, China. This is workshop is also a section of MOL2NET conference. This workshop is focus on Machine Learning. Machine learning is the most growing branch of computer science, driven by the ongoing explosion in the availability of data. Machine learning evolved from artificial intelligence and deals with many different problems and aspects to solve various tasks, including knowledge discovery, data mining, decision support and etc. A grand challenge is to discover relevant structural patterns and/or temporal patterns in complex data, which are often hidden and not accessible to the human expert. Please, see the welcome video by Assist. Prof. Xiaoke Zhou., audio in Mandarin Chinese (官话)

A number of in silico methods have been recently applied for searching and designing multi-target compounds. The simplest approach consists in docking the compounds into all the targets independently. Then, only those molecules that show a high score against all the targets at the same times are collected as hit compounds. This approach, however, is quite computationally expensive, particularly when more than two proteins are considered as targets. Moreover, it does not furnish any information on the structural features required for the multi-target potency, thus it is not suitable for the hit optimization process. Several authors circumvented some of these problems by combining pharmacophore models with docking studies. Do to our interest in multi-kinase inhibitor discovery, we decided to derive a multi-kinase pharmacophore model, facing a two stage approach. Firstly, starting from the structures of the ligands we extracted the features of an appropriate multi-TKI scaffold (scaffold pharmacophore). Then, we decorated this scaffold through information derived from the target structures (multi-TKI pharmacophore). The presented methodology for identifying pharmacophore model could be applied also to other interesting pharmacological models for which a multi-target activity would be valuable.

The effect of Hedgehog signaling on in vivo neuronal morphogenesis.

Leana Ramos and Alexis Tapanes-Castillo.

School of Science, Technology, and Engineering Management St. Thomas University, Miami Gardens, FL 33054

Neurons exhibit complex and diverse morphologies. The shape of a neuron has important functional implications, as it determines what signals a neuron receives and how these signals are integrated into neuronal circuits. Pharmacological data from mammalian neurons revealed that Hedgehog signaling activity regulates neurite length and branching (arborization) in vitro. Based on these findings, we are striving to understand how the Hedgehog signaling pathway regulates neuronal morphogenesis in vivo. As a model system, we are studying the multi-dendritic, epidermal sensory neurons of the fruit fly Drosophila melanogaster, an organism with evolutionarily conserved mechanisms of neuronal growth and circuit formation. We hypothesize that if we experimentally manipulate Hedgehog signaling activity, we will observe a change in dendritic arborization. Using Sholl Analysis, we are comparing dendritic arborization in larvae with reduced, increased, and control (wild type) levels of Hedgehog signaling.

Contrasting Effects of Aqueous Vermicompost Extract Mixtures on Growth of Brassica oleracea var. sabellica

Luis Alfredo Cendan, Carlos Vazquez and Dora Pilar Maul.

School of Science, Technology, and Engineering Management, St. Thomas University, Miami Gardens, FL 33054

Organic fertilizers not only maintain soil fertility but enhance the biological activity of the soil, which improve the efficiency of nutrient use by the plants. Vermicompost, a nutrient-rich organic fertilizer made by composting earthworms can be used in the preparation of aqueous extracts known to increase crop yield and plant health. Vermicompost was produced through cultivation of Red Wriggler worms (Eisenia fetida), a common composting species and used in the preparation of aqueous fertilizing mixtures. Kale (Brassica oleracea var. sabellica), a leafy vegetable known for its high nutritional properties, was grown in the STU organic garden in the spring of 2016. Plants were fertilized with one of three vermicompost-based solutions containing different combinations of organic additives, such as fish emulsion, corn syrup and/or a seaweed blend. Mixtures were prepared weekly and applied, in 4 gal. doses to the plants in each study group twice a week over the course of 10 weeks. Upon harvest, the height, wet weight, and dry weight of the plants were measured. ANOVA and Tukey test analysis showed a significant positive effect on all vermicompost-treated plants compared to the control. Kale plants receiving the mixture T1 (a combination of vermicompost and fish emulsion) resulted in significantly greater height, wet weight, and dry weight in comparison to the other treatments.

The estrogen receptor (ER) belongs to a family of nuclear hormone receptors that act as ligand-activated transcription factors. Breast cancer is the most prevalent cancer in women, and over two-thirds of cases express estrogen receptor-a (ER-a, encoded by ESR1). Two hypotheses have been proposed to explain why this causes tumorigenesis, and the available evidence suggests that both mechanisms contribute: First, binding of estrogen to the ER stimulates proliferation of mammary cells, with the resulting increase in cell division and DNA replication, leading to mutations. Second, estrogen metabolism produces genotoxic waste. The result of both processes is disruption of cell cycle, apoptosis and DNA repair, and, therefore, tumor formation. Estrogen therapy therefore forms an ideal therapeutic strategy in treatment of breast cancer, however, a subset of patients develop resistance to estrogen therapy owing to mutations in ER1 gene.   In recent years massively parallel genome sequencing has revealed the common presence of point mutations on ESR1  are drivers for resistance, and promote the agonist conformation of ERα without the bound ligand. Such constitutive, estrogen-independent activity is driven by specific mutations promote cell proliferation and tumor progression without hormone stimulation. The issue of resistance has bolstered in discovering new therapeutic options which have been successful, however still raises concerns for efficacy, the progressive research  may solve this setback in the future ahead. The present investigation is sought to identify a high affinity molecule targeting against ESR1 for the treatment of Breast Cancer through Molecular Docking studies   Molecular Docking studies was performed with 15  established inhibitors of ESR1 using Molegro Virtual Docker. Compound anastrozole was  found to be the high affinity inhibitor which efficiently binds to ESR1.  In the present investigation , Pharmacophore mappings are also discussed testifying the better interactions of  anasrozole and Esr1 .  The compound identified in the study can be subjected further for tested for in vitro and in vivo correlates for determining ADMET properties.

Welcome Message

We are glad to invite all colleagues worldwide to participate on a new International Conference Series. The official title of this conference series is MOL2NET International Conference Series on Multidisciplinary Sciences. MOL2NET (the conference running title) is the acronym of the lemma of the conference: From Molecules to Networks. This running title is inspired by the possibility of multidisciplinary collaborations in science between experimentalists and theoretical scientists.

This is an International Conference Series to Foster Interdisciplinary Collaborations in Sciences with emphasis on Experimental Chemistry (all branches), Materials Science, Nanotechnology, Life Sciences, Medicine, and Healthcare, along with Data Analysis, Computer Sciences, Bioinformatics, Systems Biology, and Complex Networks Sciences.

The Scientific Headquarters (HQs) of this conference series are in the Faculty of Science and Technology, University of Basque Country (UPV/EHU), Biscay. However, the idea of this multidisciplinary conference emerged from the melting pot formed as the result of multiple collaborations of professors from many centers worldwide.

Locally, the founders and strongest supporters of the conference are professors endowed by IKERBASQUE, Basque Foundation for Sciences, professors from the two departments Department of Organic Chemistry I and Department of Organic Chemistry II of the University of Basque Country (UPV/EHU), and professors from the Department of Computer Sciences of the University of Coruña (UDC).

In addition, professors / researchers from the Center for the Study of Biological Complexity of the Virginia Commonwealth University (VCU), USA, the Natural Resources Research Institute, of the University of Minnesota, USA, and many other institutions are also founders and supporters of this conference, please see full committees lists.

The publication of communications will be online via the platform SciForum of the Editorial Molecular Diversity Preservation International (MDPI), with HQ in Basel, Switzerland, and Beijing -Wuhan, China. This year the second edition of MOL2NET is planed to be held from 2016-Dec-05 to 2017-Jan-25 (including interactive discussions, posts, comments, questions, and answers about papers in the online platform Sciforum). However, the online submission platform is open and the publication of communications will be asap upon acceptance, all the year. For more details, see Schedule & Program page and to submit a communication use the Submission link. Remember, these are the dates for the online conference and not for the face-to-face workshops associated to the conference.

MOL2NET Past Edition

MOL2NET-01, the first edition of this conference series, was held in Dec 2015. This first conference attracted more than 100 papers and 300+ authors and/or committee members representing 30+ universities of 20+ countries. Some of the world top universities and centers represented in the lists of committee members and/or authors were: Harvard Medical School, Boston, USA; Stanford School of Medicine, USA; Virginia Commonwealth University (VCU), USA; University of Minnesota Duluth, MN, USA; Conservatoire National des Arts et Métiers, CNAM París, France; University of Pennsylvania, USA; Miller School of Medicine, University of Miami, USA; EMBL-EBI European Bioinformatics Institute, Cambridge, UK; CAS Chinese Academy of Science, China; ZJU Zhejiang University, China.

‪Face-to-Face Associated Workshops (In person participation)

MOL2NET International Conferences Series on Multidisciplinary Sciences is a scientific conference that runs totally online at the SciForum platform promoted by the editorial of the Molecular Diversity Preservation Institute (MDPI), Basel, Switzerland. https://sciforum.net/conference/mol2net-02. Consequently, no physical presence is needed saving traveling costs. However multiple workshops associated to the conference run in person (face-to-face) at their organizing universities. This year our conference is the online host of many of these workshops:

SRI-08 The 8th Annual Undergraduate Summer Research Symposium of Saint Thomas University, Miami, USA, Sept, 2016. Symposium of the Summer Research Institute (SRI), HQ Saint Thomas University (STU), Miami, FL, USA. Workshop supported by STE-TRAC Miami Dade College (MDC) grant, Chairperson Prof. David Quesada and Advisory Chairperson Prof. Humberto Gonzalez-Diaz (Online Publication).

‪IWMEDIC-04, IV International Workshop on Medical Imaging, Medical Coding, and Clinical Data Analysis of University of Coruña (UDC). The IWMEDIC-04 workshop will be held presentially at the University Hospital Complex of A Coruña (June, 20, 2016), Hospital Médico Quirúrgico San Rafael (June, 21,2016), and Faculty of Computer Sciences, UDC (June, 20-22, 2016). The chairman of this workshop is the Chair Professor and Director of Department of Computer Sciences, UDC, Coruña, Spain Prof. Alejandro Pazos and Advisory Chairperson Prof. Humberto Gonzalez-Diaz (Online Publication).

‪UFIQOSYC-01‬ , 1st Young Scientist Workshop hold at the Department of Organic Chemistry II, University of Basque Country UPV/EHU.  This workshop have brought together early career researchers (postdocs and graduate students) from the area of organic chemistry and catalysis across the UFI QOSYC to exchange information and practice presenting their research work in a supportive scientific environment. Chairpersons Prof. Esther Lete, Prof. Esther Domínguez Pérez, and Prof. Jose Luis Vicario

‪SUIWCS-01, Soochow University International Workshop Series on Computer Sciences. The SUIWCS-01 workshop will be held presentially at the  the School of Computer Science and Technology of Soochow University, PCR, China (Summer, 2016). The chairman of this workshop is the Chief of Department of Software Engineering and Professor of Computer Sciences, School of Computer Sciences and Technology, Soochow University (SUDA), Suzhou, China, Prof. Quan Liu .

BMEICB-02 Second Bioinformatics Meeting of The School of Bioinformatics Engineering, University of Talca, Talca, Chile, (Oct, 13-14, 2016). Advisory chair and connection with MOL2NET conference Prof. Julio Caballero

‪CIESABIO-01‬ , 2016, the Workshop Series on Biotechnology and Zoonotic Diseases of the CIESA, Center for Invetigations and Advanced Studies on Animal Health of the FMVZ Faculty of Medical Veterinary and Zootechnique, of the UAEMEX Autonomous University of the State of Mexico. The Chairperson of this workshop is the Prof. Esvieta Tenorio.

MDPI JCR Journals Special Issues

In parallel, the members of committees and/or authors are encouraged to edit special issues for different journals of the editorial MDPI (http://www.mdpi.com/). See, as example, the special issue on the International Journal of Molecular Sciences (IJMS), IF = 3.257), with 18 papers in total including papers from the conference, link: Special Issue on Data Analysis in Molecular Sciences. In order to send a proposal of associated workshop and/or special issue contact the chairperson of the conference and UPV/EHU Ikerbasque Professor Prof. H. González-Díaz .

MOL2NET People, Media Channels, and Social Networks

We are uploading flyers and promotional videos (in different languages) to the MOL2NET accounts in different social networks such as: GOOGLE+ account with +50000 viewers; FACEBOOK group with +10000 followers; and TWITTER account @mol2net. In addition, we have uploaded topic-specific pages with lists of contacts of people related to the conference. In this page you can find people with research interests focused on one specific area such as Organic Chemistry, Computational Chemistry, Materials or Nanoscience, etc. In this sense, to contact people related to all areas of Chemistry you may visit  [Section 01], but to contact people related to Organic Chemistry & Medicinal Chemistry specifically (organic synthesis, catalysis, drug discovery, etc.) you can visit also the page Organic Chemistry People, as well as [Section 08].

NOTES for participants

The MOL2NET conference is Totally Online; no physical presence is needed saving traveling costs. We accept experimental works, theoretical works, or experimental-theoretic works in the areas mentioned. Proceedings will be Published Online, Open Access, and Totally Free of Charges (no cost). Please, see the following instructions: (1) Read call for papers [Link], (2) Read [Instructions to Authors] and download template .doc file MOL2NET 2016 Microsoft Word template file, (3) Submit short communications (2-3 pages), reviews, papers, or videos: [Link]. For details about in person (face-to-face) participation on associated workshops contact the respective members of the local committees.

Conference Chairman Prof. González-Díaz, H.

IKERBASQUE Prof., Ph.D., Pharm.Lic., 

(1) Department of Organic Chemistry II,

University of Basque Country (UPV/EHU),

Campus Bizkaia, Basque Country, Spain.

(2) IKERBASQUE, Basque Foundation for Science,

Bilbao, Bizkaia, Basque Country, Spain.

humberto.gonzalezdiaz@ehu.eus

Since ancient times, natural products have been used in treating various diseases effectively and safely. Nowadays, these natural compounds are submitted to sophisticated methodologies from isolation, computing, analytical, and even serving as pharmacophore suggestions for synthesis. The substances extracted from marine species, plants, and microorganisms present activities beneficial to our health, including protection against malignant tumors. The topoisomerase enzymes play an important role in DNA metabolism, and searching for enzyme inhibitors is an important target in the search for new anticancer drugs. We performed a docking study with our Brazilian diterpenes in topoisomerases I and II. The better compound, the trachylobane 1, forms one hydrogen bond when submitted to docking with Topo I (with the ASP533 residue) and two with residues in Topo II (THR213 and TYR188). The difference observed in the energy of formation can be attributed to hydrogen-bond interactions.

Polyphenolic compounds present in food have been widely investigated because of their health benefits as antioxidants, in particular their role in the prevention or treatment of chronic diseases. The current bibliographic investigation presents a collection of the main sources of ellagic acid, as well as structural and safety features related to its applications on dietary. The quantitative information has been compiled in databases of food composition directed to different professionals such as dieticians, innovative food-producing industries, agronomists, botanists, etc. General issues of the importance of structure activity relationship and cheminformatics studies related to Food Science were described. New biotechnological methods applied to obtain ellagic acid from agro-industrial waste, were also analyzed. Different aspects of efficacy and safety of ellagic acid as diet-derived antioxidant are presented and discussed.