Eduardo Habib - Academia.edu (original) (raw)

Papers by Eduardo Habib

Research paper thumbnail of SecOverlay – Redes Overlay sobre Redes de Sensores Sem Fio para Transmissão Segura de Dados

Anais do V Simpósio Brasileiro de Segurança da Informação e de Sistemas Computacionais (SBSeg 2005), Sep 26, 2005

Este trabalho avalia o uso de redes overlay (ROs) para segurança em Redes de Sensores Sem Fio (RS... more Este trabalho avalia o uso de redes overlay (ROs) para segurança em Redes de Sensores Sem Fio (RSSFs). Os resultados preliminares da pesquisa indicam que para ataques comuns como blackhole e selective forwarding as ROs podem prevenir, respectivamente, a perda de 35,9% e 18,6%, das mensagens prioritárias em redes com 5% de nós atacantes.

Research paper thumbnail of Evaluation of Docking Machine Learning and Molecular Dynamics Methodologies for DNA-Ligand Systems

Pharmaceuticals, 2022

DNA is a molecular target for the treatment of several diseases, including cancer, but there are ... more DNA is a molecular target for the treatment of several diseases, including cancer, but there are few docking methodologies exploring the interactions between nucleic acids with DNA intercalating agents. Different docking methodologies, such as AutoDock Vina, DOCK 6, and Consensus, implemented into Molecular Architect (MolAr), were evaluated for their ability to analyze those interactions, considering visual inspection, redocking, and ROC curve. Ligands were refined by Parametric Method 7 (PM7), and ligands and decoys were docked into the minor DNA groove (PDB code: 1VZK). As a result, the area under the ROC curve (AUC-ROC) was 0.98, 0.88, and 0.99 for AutoDock Vina, DOCK 6, and Consensus methodologies, respectively. In addition, we proposed a machine learning model to determine the experimental ∆Tm value, which found a 0.84 R2 score. Finally, the selected ligands mono imidazole lexitropsin (42), netropsin (45), and N,N′-(1H-pyrrole-2,5-diyldi-4,1-phenylene)dibenzenecarboximidamide (...

Research paper thumbnail of Synergia-ágil: o desafio de implantar métodos ágeis em uma organização com processo tradicional maduro

As metodologias ágeis propõem uma nova abordagem para o desenvolvimento de software onde os gasto... more As metodologias ágeis propõem uma nova abordagem para o desenvolvimento de software onde os gastos excessivos com formalismo são eliminados, ao mesmo tempo em que priorizam o bom relacionamento com as pessoas que participam do projeto, a adaptação às mudanças e as atividades prioritárias para o usuário final. Este trabalho relata uma experiência de desenvolvimento e evolução de um processo que combina práticas do Scrum e do XP em uma organização que utilizava o processo tradicional, mostrando as dificuldades e os benefícios obtidos na migração de um processo tradicional para o ágil.

Research paper thumbnail of Desenvolvimento de um Sistema para Gestão de Estágios do CEFET-MG campus V

Existe uma demanda antiga de automatizacao do processo de gestao de estagios oriunda da Coordenac... more Existe uma demanda antiga de automatizacao do processo de gestao de estagios oriunda da Coordenacao de Extensao e Desenvolvimento Comunitario (CEDC) do Campus V do CEFET-MG. O processo de estagios atual e altamente manual e consome muito tempo de professores, alunos e servidores. Automatizar processos permite a execucao de atividades mais rapidamente alem de gerar economia de recursos humanos e materiais. Assim, para que fosse desenvolvido um sistema que atendesse a necessidade de automatizacao, foi feito um levantamento de requisitos com a servidora responsavel pelo setor. Apos esse levantamento de requisitos foi concluido que seria melhor desenvolver um aplicativo para dispositivos moveis, visto que ele atenderia bem as necessidades do setor, dos alunos e dos professores. Assim, como resultado desse trabalho, foi desenvolvido um aplicativo para dispositivos moveis que automatiza o processo de gestao de estagios no Campus V do CEFET-MG. Com o aplicativo desenvolvido, as pessoas env...

Research paper thumbnail of Lolgica: Uma Plataforma de Ensino Voltada para Linguagens de Programação

Alguns estudos tem demonstrado que alunos dos cursos da area de Informatica e Engenharias tem cer... more Alguns estudos tem demonstrado que alunos dos cursos da area de Informatica e Engenharias tem certa dificuldade de aprendizagem nas disciplinas de programacao. Algumas das causas dessa dificuldade sao a complexidade do entendimento da abstracao envolvida no desenvolvimento de um algoritmo e no extenso conteudo logico-matematico envolvido em sua producao. Isso acarreta em uma dificuldade do corpo discente em entender conceitos basicos relacionados ao tema. Aliado a essas dificuldades, a escassez de material de qualidade, e em portugues para auxiliar no aprendizado dessa disciplina e outro grande problema. Existem algumas plataformas de aprendizado online com conteudo de qualidade, contudo, essas sao principalmente em ingles. Durante o presente projeto foi desenvolvimento uma plataforma de ensino gratuita e em Portugues, para auxiliar no aprendizado dos conceitos envolvidos no desenvolvimento de algoritmos e logica de programacao. A plataforma proposta nesse trabalho e alimentada de f...

Research paper thumbnail of Structure-Based Virtual Screening: From Classical to Artificial Intelligence

Frontiers in Chemistry, 2020

Research paper thumbnail of Molecular Architect: A User-Friendly Workflow for Virtual Screening

ACS Omega, 2020

Computer-assisted drug design (CADD) methods have greatly contributed to the development of new d... more Computer-assisted drug design (CADD) methods have greatly contributed to the development of new drugs. Among CADD methodologies, virtual screening (VS) can enrich the compound collection with molecules that have the desired physicochemical and pharmacophoric characteristics that are needed to become drugs. Many free tools are available for this purpose, but they are difficult to use and do not have a graphical user interface. Furthermore, several free tools must be used to carry out the entire VS process, requiring the user to process the results of one software program so that they can be used in another program, adding a potential source of human error. Moreover, some software programs require knowledge of advanced computational skills, such as programming languages. This context has motivated us to develop Molecular Architect (MolAr). MolAr is a workflow with a simple and intuitive interface that acts in an integrated and automated form to perform the entire VS process, from protein preparation (homology modeling and protonation state) to virtual screening. MolAr carries out VS through AutoDock Vina, DOCK 6, or a consensus of the two. Two case studies were conducted to demonstrate the performance of MolAr. In the first study, the feasibility of using MolAr for DNA−ligand systems was assessed. Both AutoDock Vina and DOCK 6 showed good results in performing VS in DNA−ligand systems. However, the use of consensus virtual screening was able to enrich the results. According to the area under the ROC curve and the enrichment factors, consensus VS was better able to predict the positions of the active ligands. The second case study was performed on 8 targets from the DUD-E database and 10 active ligands for each target. The results demonstrated that using the final ligand conformation provided by AutoDock Vina as an input for DOCK 6 improved the DOCK 6 ROC curves by up to 42% in VS. These case studies demonstrated that MolAr is capable conducting the VS process and is an easy-to-use and effective tool. MolAr is available for download free of charge at http: //www.drugdiscovery.com.br/software/.

Research paper thumbnail of Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments

Memórias do Instituto Oswaldo Cruz, 2019

BACKGROUND Owing to increased spending on pharmaceuticals since 2010, discussions about rising co... more BACKGROUND Owing to increased spending on pharmaceuticals since 2010, discussions about rising costs for the development of new medical technologies have been focused on the pharmaceutical industry. Computational techniques have been developed to reduce costs associated with new drug development. Among these techniques, virtual high-throughput screening (vHTS) can contribute to the drug discovery process by providing tools to search for new drugs with the ability to bind a specific molecular target. OBJECTIVES In this context, Brazilian malaria molecular targets (BraMMT) was generated to execute vHTS experiments on selected molecular targets of Plasmodium falciparum. METHODS In this study, 35 molecular targets of P. falciparum were built and evaluated against known antimalarial compounds. FINDINGS As a result, it could predict the correct molecular target of market drugs, such as artemisinin. In addition, our findings suggested a new pharmacological mechanism for quinine, which includes inhibition of falcipain-II and a potential new antimalarial candidate, clioquinol. MAIN CONCLUSIONS The BraMMT is available to perform vHTS experiments using OCTOPUS or Raccoon software to improve the search for new antimalarial compounds. It can be retrieved from www.drugdiscovery.com.br or download of Supplementary data.

Research paper thumbnail of Um estudo bibliográfico sobre ligação de entidades

Informação & Informação, 2016

Introdução: Ligação de Entidades (LE) é um importante tópico de pesquisa que tem atraído recentem... more Introdução: Ligação de Entidades (LE) é um importante tópico de pesquisa que tem atraído recentemente muita atenção de pesquisadores. Na tarefa de LE, menções textuais encontradas em linguagem natural são ligadas à sua entrada correspondente em uma base de conhecimento. Essa tarefa é desafiadora devido a problemas como variação de nomes, ambiguidade das entidades ou porque a entidade mencionada pode não existir na base de conhecimento.Objetivo: Apresentar os problemas relacionados à LE, suas aplicações típicas, bem como sintetizar suas principais abordagens no contexto da ligação de conceitos.Metodologia: Pesquisa de levantamento junto à literatura vigente, para descrição detalhada do estado da arte das abordagens em LE, bem como para a sistematização e categorização das abordagens identificadas.Resultados: A maior parte dos trabalhos propostos para a LE divide esse processo em duas etapas: reconhecimento e ligação de entidades. No entanto, novas propostas têm unificado estas etapas...

Research paper thumbnail of Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets

Journal of molecular modeling, 2017

Octopus is an automated workflow management tool that is scalable for virtual high-throughput scr... more Octopus is an automated workflow management tool that is scalable for virtual high-throughput screening (vHTS). It integrates MOPAC2016, MGLTools, PyMOL, and AutoDock Vina. In contrast to other platforms, Octopus can perform docking simulations of an unlimited number of compounds into a set of molecular targets. After generating the ligands in a drawing package in the Protein Data Bank (PDB) format, Octopus can carry out geometry refinement using the semi-empirical method PM7 implemented in MOPAC2016. Docking simulations can be performed using AutoDock Vina and can utilize the Our Own Molecular Targets (OOMT) databank. Finally, the proposed software compiles the best binding energies into a standard table. Here, we describe two successful case studies that were verified by biological assay. In the first case study, the vHTS process was carried out for 22 (phenylamino)urea derivatives. The vHTS process identified a metalloprotease with the PDB code 1GKC as a molecular target for deri...

Research paper thumbnail of SecLEACH - A Random Key Distribution Solution for Securing Clustered Sensor Networks

Fifth IEEE International Symposium on Network Computing and Applications (NCA'06)

Clustered sensor networks have been shown to increase system throughput, decrease system delay, a... more Clustered sensor networks have been shown to increase system throughput, decrease system delay, and save energy. While those with rotating cluster heads, such as LEACH, have also advantages in terms of security, the dynamic nature of their communication makes most existing security solutions inadequate for them. In this paper, we show how random key predistribution, widely studied in the context of flat networks, can be used to secure communication in hierarchical (cluster-based) protocols such as LEACH. To our knowledge, it is the first work that investigates random key predistribution as applied to hierarchical WSNs.

Research paper thumbnail of On the Security of Cluster-Based Communication Protocols for Wireless Sensor Networks

Lecture Notes in Computer Science, 2005

Wireless sensor networks are ad hoc networks comprised mainly of small sensor nodes with limited ... more Wireless sensor networks are ad hoc networks comprised mainly of small sensor nodes with limited resources, and are rapidly emerging as a technology for large-scale, lowcost, automated sensing and monitoring of different environments of interest. Cluster-based communication has been proposed for these networks for various reasons such as scalability and energy efficiency. In this paper, we investigate the problem of adding security to clusterbased communication protocols for homogeneous wireless sensor networks consisting of sensor nodes with severely limited resources, and propose a security solution for LEACH, a protocol where clusters are formed dynamically and periodically. Our solution uses building blocks from SPINS, a suite of highly optimized security building blocks that rely solely on symmetric-key methods; is lightweight and preserves the core of the original LEACH.

Research paper thumbnail of Ica: Um novo algoritmo de roteamento para redes de sensores

... Sensores Eduardo Habib B. Maia 1 , Daniel Câmara 2 , Antonio Alfredo F. Loureiro 1 1 Departam... more ... Sensores Eduardo Habib B. Maia 1 , Daniel Câmara 2 , Antonio Alfredo F. Loureiro 1 1 Departamento de Ciência da Computação Universidade Federal de Minas Gerais Caixa Postal 702 - 30123-970 Belo Horizonte, MG, Brasil ...

Research paper thumbnail of Proposta de um novo algoritmo de roteamento para redes de sensores sem fio e estudo de uma té cnica para prover QOS nestas redes

Este trabalho apresenta duas contribuições principais. A primeira propõe um novo e eficiente a... more Este trabalho apresenta duas contribuições principais. A primeira propõe um novo e eficiente algoritmo de roteamento para Redes de Sensores Sem Fio chamado Inter Cluster Routing Algorithm (ICA) baseado no algoritmo LEACH (Low-Energy Adaptive Clustering Hierarchy). O ICA ...

Research paper thumbnail of Algoritmo Genético Baseado Em Chaves Aleatórias Para O Orienteering Problem with Time Windows

Abstract. The Trip Design Problem (TTDP) is a computational problem related to path planning amon... more Abstract. The Trip Design Problem (TTDP) is a computational problem related to path planning among points of interests in a touristic area. It can be modeled as a well-known routing problem called Orienteering Problem with Time Windows (OPTW) in which a given positive profit and time interval are associated with each location. This paper approaches OPTW suggesting a comparison between two different methods to solve it: Biased Random Key Genetic Algorithm (BRKGA) and MultiStart. Both techniques use a local search with four steps, based on the lasts solutions proposed to this problem. Computational experiments were executed on traditional instances. The tests showed that the BRKGA method achieved larger or same results than MultiStart for all the 76 instances evaluated. Furthermore, were found 21 new best solutions for OPTW instances, in comparison with the current literature. Keywords: BRKGA, MultiStart, OPTW, TTDP.

Research paper thumbnail of A Comparative Study of Three Test Effort Estimation Methods

Effort estimation is a big challenge for those trying to manage a project. In a software developm... more Effort estimation is a big challenge for those trying to manage a project. In a software development project, testing is essential to assure product quality. However, it is a time consuming activity, and its work must be estimated for successful project execution. In our research, we concentrate our efforts on comparing some known methods of test effort estimation. So, this paper aims to analyze three different test effort estimation methods and compare them with the effort spent on real projects. Firstly we compare two widely used effort estimation methods: Test Point Analysis (TPA) and Use Case Points (UCP). Thereafter, we create an artificial neural network (ANN) based on the TPA, trained to estimate the testing work in software development projects, and compare it with pure TPA, to check which of them results in better estimates. Analyzing the experiment results, we concluded that the neural networks gave the best results, followed by TPA and then UCP.

Research paper thumbnail of SecOverlay – Redes Overlay sobre Redes de Sensores Sem Fio para Transmissão Segura de Dados

Anais do V Simpósio Brasileiro de Segurança da Informação e de Sistemas Computacionais (SBSeg 2005), Sep 26, 2005

Este trabalho avalia o uso de redes overlay (ROs) para segurança em Redes de Sensores Sem Fio (RS... more Este trabalho avalia o uso de redes overlay (ROs) para segurança em Redes de Sensores Sem Fio (RSSFs). Os resultados preliminares da pesquisa indicam que para ataques comuns como blackhole e selective forwarding as ROs podem prevenir, respectivamente, a perda de 35,9% e 18,6%, das mensagens prioritárias em redes com 5% de nós atacantes.

Research paper thumbnail of Evaluation of Docking Machine Learning and Molecular Dynamics Methodologies for DNA-Ligand Systems

Pharmaceuticals, 2022

DNA is a molecular target for the treatment of several diseases, including cancer, but there are ... more DNA is a molecular target for the treatment of several diseases, including cancer, but there are few docking methodologies exploring the interactions between nucleic acids with DNA intercalating agents. Different docking methodologies, such as AutoDock Vina, DOCK 6, and Consensus, implemented into Molecular Architect (MolAr), were evaluated for their ability to analyze those interactions, considering visual inspection, redocking, and ROC curve. Ligands were refined by Parametric Method 7 (PM7), and ligands and decoys were docked into the minor DNA groove (PDB code: 1VZK). As a result, the area under the ROC curve (AUC-ROC) was 0.98, 0.88, and 0.99 for AutoDock Vina, DOCK 6, and Consensus methodologies, respectively. In addition, we proposed a machine learning model to determine the experimental ∆Tm value, which found a 0.84 R2 score. Finally, the selected ligands mono imidazole lexitropsin (42), netropsin (45), and N,N′-(1H-pyrrole-2,5-diyldi-4,1-phenylene)dibenzenecarboximidamide (...

Research paper thumbnail of Synergia-ágil: o desafio de implantar métodos ágeis em uma organização com processo tradicional maduro

As metodologias ágeis propõem uma nova abordagem para o desenvolvimento de software onde os gasto... more As metodologias ágeis propõem uma nova abordagem para o desenvolvimento de software onde os gastos excessivos com formalismo são eliminados, ao mesmo tempo em que priorizam o bom relacionamento com as pessoas que participam do projeto, a adaptação às mudanças e as atividades prioritárias para o usuário final. Este trabalho relata uma experiência de desenvolvimento e evolução de um processo que combina práticas do Scrum e do XP em uma organização que utilizava o processo tradicional, mostrando as dificuldades e os benefícios obtidos na migração de um processo tradicional para o ágil.

Research paper thumbnail of Desenvolvimento de um Sistema para Gestão de Estágios do CEFET-MG campus V

Existe uma demanda antiga de automatizacao do processo de gestao de estagios oriunda da Coordenac... more Existe uma demanda antiga de automatizacao do processo de gestao de estagios oriunda da Coordenacao de Extensao e Desenvolvimento Comunitario (CEDC) do Campus V do CEFET-MG. O processo de estagios atual e altamente manual e consome muito tempo de professores, alunos e servidores. Automatizar processos permite a execucao de atividades mais rapidamente alem de gerar economia de recursos humanos e materiais. Assim, para que fosse desenvolvido um sistema que atendesse a necessidade de automatizacao, foi feito um levantamento de requisitos com a servidora responsavel pelo setor. Apos esse levantamento de requisitos foi concluido que seria melhor desenvolver um aplicativo para dispositivos moveis, visto que ele atenderia bem as necessidades do setor, dos alunos e dos professores. Assim, como resultado desse trabalho, foi desenvolvido um aplicativo para dispositivos moveis que automatiza o processo de gestao de estagios no Campus V do CEFET-MG. Com o aplicativo desenvolvido, as pessoas env...

Research paper thumbnail of Lolgica: Uma Plataforma de Ensino Voltada para Linguagens de Programação

Alguns estudos tem demonstrado que alunos dos cursos da area de Informatica e Engenharias tem cer... more Alguns estudos tem demonstrado que alunos dos cursos da area de Informatica e Engenharias tem certa dificuldade de aprendizagem nas disciplinas de programacao. Algumas das causas dessa dificuldade sao a complexidade do entendimento da abstracao envolvida no desenvolvimento de um algoritmo e no extenso conteudo logico-matematico envolvido em sua producao. Isso acarreta em uma dificuldade do corpo discente em entender conceitos basicos relacionados ao tema. Aliado a essas dificuldades, a escassez de material de qualidade, e em portugues para auxiliar no aprendizado dessa disciplina e outro grande problema. Existem algumas plataformas de aprendizado online com conteudo de qualidade, contudo, essas sao principalmente em ingles. Durante o presente projeto foi desenvolvimento uma plataforma de ensino gratuita e em Portugues, para auxiliar no aprendizado dos conceitos envolvidos no desenvolvimento de algoritmos e logica de programacao. A plataforma proposta nesse trabalho e alimentada de f...

Research paper thumbnail of Structure-Based Virtual Screening: From Classical to Artificial Intelligence

Frontiers in Chemistry, 2020

Research paper thumbnail of Molecular Architect: A User-Friendly Workflow for Virtual Screening

ACS Omega, 2020

Computer-assisted drug design (CADD) methods have greatly contributed to the development of new d... more Computer-assisted drug design (CADD) methods have greatly contributed to the development of new drugs. Among CADD methodologies, virtual screening (VS) can enrich the compound collection with molecules that have the desired physicochemical and pharmacophoric characteristics that are needed to become drugs. Many free tools are available for this purpose, but they are difficult to use and do not have a graphical user interface. Furthermore, several free tools must be used to carry out the entire VS process, requiring the user to process the results of one software program so that they can be used in another program, adding a potential source of human error. Moreover, some software programs require knowledge of advanced computational skills, such as programming languages. This context has motivated us to develop Molecular Architect (MolAr). MolAr is a workflow with a simple and intuitive interface that acts in an integrated and automated form to perform the entire VS process, from protein preparation (homology modeling and protonation state) to virtual screening. MolAr carries out VS through AutoDock Vina, DOCK 6, or a consensus of the two. Two case studies were conducted to demonstrate the performance of MolAr. In the first study, the feasibility of using MolAr for DNA−ligand systems was assessed. Both AutoDock Vina and DOCK 6 showed good results in performing VS in DNA−ligand systems. However, the use of consensus virtual screening was able to enrich the results. According to the area under the ROC curve and the enrichment factors, consensus VS was better able to predict the positions of the active ligands. The second case study was performed on 8 targets from the DUD-E database and 10 active ligands for each target. The results demonstrated that using the final ligand conformation provided by AutoDock Vina as an input for DOCK 6 improved the DOCK 6 ROC curves by up to 42% in VS. These case studies demonstrated that MolAr is capable conducting the VS process and is an easy-to-use and effective tool. MolAr is available for download free of charge at http: //www.drugdiscovery.com.br/software/.

Research paper thumbnail of Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments

Memórias do Instituto Oswaldo Cruz, 2019

BACKGROUND Owing to increased spending on pharmaceuticals since 2010, discussions about rising co... more BACKGROUND Owing to increased spending on pharmaceuticals since 2010, discussions about rising costs for the development of new medical technologies have been focused on the pharmaceutical industry. Computational techniques have been developed to reduce costs associated with new drug development. Among these techniques, virtual high-throughput screening (vHTS) can contribute to the drug discovery process by providing tools to search for new drugs with the ability to bind a specific molecular target. OBJECTIVES In this context, Brazilian malaria molecular targets (BraMMT) was generated to execute vHTS experiments on selected molecular targets of Plasmodium falciparum. METHODS In this study, 35 molecular targets of P. falciparum were built and evaluated against known antimalarial compounds. FINDINGS As a result, it could predict the correct molecular target of market drugs, such as artemisinin. In addition, our findings suggested a new pharmacological mechanism for quinine, which includes inhibition of falcipain-II and a potential new antimalarial candidate, clioquinol. MAIN CONCLUSIONS The BraMMT is available to perform vHTS experiments using OCTOPUS or Raccoon software to improve the search for new antimalarial compounds. It can be retrieved from www.drugdiscovery.com.br or download of Supplementary data.

Research paper thumbnail of Um estudo bibliográfico sobre ligação de entidades

Informação & Informação, 2016

Introdução: Ligação de Entidades (LE) é um importante tópico de pesquisa que tem atraído recentem... more Introdução: Ligação de Entidades (LE) é um importante tópico de pesquisa que tem atraído recentemente muita atenção de pesquisadores. Na tarefa de LE, menções textuais encontradas em linguagem natural são ligadas à sua entrada correspondente em uma base de conhecimento. Essa tarefa é desafiadora devido a problemas como variação de nomes, ambiguidade das entidades ou porque a entidade mencionada pode não existir na base de conhecimento.Objetivo: Apresentar os problemas relacionados à LE, suas aplicações típicas, bem como sintetizar suas principais abordagens no contexto da ligação de conceitos.Metodologia: Pesquisa de levantamento junto à literatura vigente, para descrição detalhada do estado da arte das abordagens em LE, bem como para a sistematização e categorização das abordagens identificadas.Resultados: A maior parte dos trabalhos propostos para a LE divide esse processo em duas etapas: reconhecimento e ligação de entidades. No entanto, novas propostas têm unificado estas etapas...

Research paper thumbnail of Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets

Journal of molecular modeling, 2017

Octopus is an automated workflow management tool that is scalable for virtual high-throughput scr... more Octopus is an automated workflow management tool that is scalable for virtual high-throughput screening (vHTS). It integrates MOPAC2016, MGLTools, PyMOL, and AutoDock Vina. In contrast to other platforms, Octopus can perform docking simulations of an unlimited number of compounds into a set of molecular targets. After generating the ligands in a drawing package in the Protein Data Bank (PDB) format, Octopus can carry out geometry refinement using the semi-empirical method PM7 implemented in MOPAC2016. Docking simulations can be performed using AutoDock Vina and can utilize the Our Own Molecular Targets (OOMT) databank. Finally, the proposed software compiles the best binding energies into a standard table. Here, we describe two successful case studies that were verified by biological assay. In the first case study, the vHTS process was carried out for 22 (phenylamino)urea derivatives. The vHTS process identified a metalloprotease with the PDB code 1GKC as a molecular target for deri...

Research paper thumbnail of SecLEACH - A Random Key Distribution Solution for Securing Clustered Sensor Networks

Fifth IEEE International Symposium on Network Computing and Applications (NCA'06)

Clustered sensor networks have been shown to increase system throughput, decrease system delay, a... more Clustered sensor networks have been shown to increase system throughput, decrease system delay, and save energy. While those with rotating cluster heads, such as LEACH, have also advantages in terms of security, the dynamic nature of their communication makes most existing security solutions inadequate for them. In this paper, we show how random key predistribution, widely studied in the context of flat networks, can be used to secure communication in hierarchical (cluster-based) protocols such as LEACH. To our knowledge, it is the first work that investigates random key predistribution as applied to hierarchical WSNs.

Research paper thumbnail of On the Security of Cluster-Based Communication Protocols for Wireless Sensor Networks

Lecture Notes in Computer Science, 2005

Wireless sensor networks are ad hoc networks comprised mainly of small sensor nodes with limited ... more Wireless sensor networks are ad hoc networks comprised mainly of small sensor nodes with limited resources, and are rapidly emerging as a technology for large-scale, lowcost, automated sensing and monitoring of different environments of interest. Cluster-based communication has been proposed for these networks for various reasons such as scalability and energy efficiency. In this paper, we investigate the problem of adding security to clusterbased communication protocols for homogeneous wireless sensor networks consisting of sensor nodes with severely limited resources, and propose a security solution for LEACH, a protocol where clusters are formed dynamically and periodically. Our solution uses building blocks from SPINS, a suite of highly optimized security building blocks that rely solely on symmetric-key methods; is lightweight and preserves the core of the original LEACH.

Research paper thumbnail of Ica: Um novo algoritmo de roteamento para redes de sensores

... Sensores Eduardo Habib B. Maia 1 , Daniel Câmara 2 , Antonio Alfredo F. Loureiro 1 1 Departam... more ... Sensores Eduardo Habib B. Maia 1 , Daniel Câmara 2 , Antonio Alfredo F. Loureiro 1 1 Departamento de Ciência da Computação Universidade Federal de Minas Gerais Caixa Postal 702 - 30123-970 Belo Horizonte, MG, Brasil ...

Research paper thumbnail of Proposta de um novo algoritmo de roteamento para redes de sensores sem fio e estudo de uma té cnica para prover QOS nestas redes

Este trabalho apresenta duas contribuições principais. A primeira propõe um novo e eficiente a... more Este trabalho apresenta duas contribuições principais. A primeira propõe um novo e eficiente algoritmo de roteamento para Redes de Sensores Sem Fio chamado Inter Cluster Routing Algorithm (ICA) baseado no algoritmo LEACH (Low-Energy Adaptive Clustering Hierarchy). O ICA ...

Research paper thumbnail of Algoritmo Genético Baseado Em Chaves Aleatórias Para O Orienteering Problem with Time Windows

Abstract. The Trip Design Problem (TTDP) is a computational problem related to path planning amon... more Abstract. The Trip Design Problem (TTDP) is a computational problem related to path planning among points of interests in a touristic area. It can be modeled as a well-known routing problem called Orienteering Problem with Time Windows (OPTW) in which a given positive profit and time interval are associated with each location. This paper approaches OPTW suggesting a comparison between two different methods to solve it: Biased Random Key Genetic Algorithm (BRKGA) and MultiStart. Both techniques use a local search with four steps, based on the lasts solutions proposed to this problem. Computational experiments were executed on traditional instances. The tests showed that the BRKGA method achieved larger or same results than MultiStart for all the 76 instances evaluated. Furthermore, were found 21 new best solutions for OPTW instances, in comparison with the current literature. Keywords: BRKGA, MultiStart, OPTW, TTDP.

Research paper thumbnail of A Comparative Study of Three Test Effort Estimation Methods

Effort estimation is a big challenge for those trying to manage a project. In a software developm... more Effort estimation is a big challenge for those trying to manage a project. In a software development project, testing is essential to assure product quality. However, it is a time consuming activity, and its work must be estimated for successful project execution. In our research, we concentrate our efforts on comparing some known methods of test effort estimation. So, this paper aims to analyze three different test effort estimation methods and compare them with the effort spent on real projects. Firstly we compare two widely used effort estimation methods: Test Point Analysis (TPA) and Use Case Points (UCP). Thereafter, we create an artificial neural network (ANN) based on the TPA, trained to estimate the testing work in software development projects, and compare it with pure TPA, to check which of them results in better estimates. Analyzing the experiment results, we concluded that the neural networks gave the best results, followed by TPA and then UCP.