QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR

QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-randomization and leave-N-out cross validation. An additional new feature is outlier detection carried out by simultaneous comparison of sample leverage with the respective Studentized residuals. The program was developed using Java version 6, and runs on any operating system that supports Java Runtime Environment version 6. The use of the program is illustrated. This program is available for download at lqta.iqm.unicamp.br.

Study of ligand-based virtual screening tools in computer-aided drug design

Virtual screening is a central technique in drug discovery today. Millions of molecules can be tested in silico with the aim to only select the most promising and test them experimentally. The topic of this thesis is ligand-based virtual screening tools which take existing active molecules as starting point for finding new drug candidates. One goal of this thesis was to build a model that gives the probability that two molecules are biologically similar as function of one or more chemical similarity scores. Another important goal was to evaluate how well different ligand-based virtual screening tools are able to distinguish active molecules from inactives. One more criterion set for the virtual screening tools was their applicability in scaffold-hopping, i.e. finding new active chemotypes. In the first part of the work, a link was defined between the abstract chemical similarity score given by a screening tool and the probability that the two molecules are biologically similar. These results help to decide objectively which virtual screening hits to test experimentally. The work also resulted in a new type of data fusion method when using two or more tools. In the second part, five ligand-based virtual screening tools were evaluated and their performance was found to be generally poor. Three reasons for this were proposed: false negatives in the benchmark sets, active molecules that do not share the binding mode, and activity cliffs. In the third part of the study, a novel visualization and quantification method is presented for evaluation of the scaffold-hopping ability of virtual screening tools.

Stress testing and risk evaluation of new capacity payment algorithm proposed by Market Council

In the Russian Wholesale Market, electricity and capacity are traded separately. Capacity is a special good, the sale of which obliges suppliers to keep their generating equipment ready to produce the quantity of electricity indicated by the System Operator. The purpose of the formation of capacity trading was the maintenance of reliable and uninterrupted delivery of electricity in the wholesale market. The price of capacity reflects constant investments in construction, modernization and maintenance of power plants. So, the capacity sale creates favorable conditions to attract investments in the energy sector because it guarantees the investor that his investments will be returned.

New computer software for defining the three-dimensional geometry for a centrifu- gal compressor impeller

In this thesis, a computer software for defining the geometry for a centrifugal compressor impeller is designed and implemented. The project is done under the supervision of Laboratory of Fluid Dynamics in Lappeenranta University of Technology. This thesis is similar to the thesis written by Tomi Putus (2009) in which a centrifugal compressor impeller flow channel is researched and commonly used design practices are reviewed. Putus wrote a computer software which can be used to define impeller’s three-dimensional geometry based on the basic geometrical dimensions given by a preliminary design. The software designed in this thesis is almost similar but it uses a different programming language (C++) and a different way to define the shape of the impeller meridional projection.

Tool-supported invariant-based programming

The development of correct programs is a core problem in computer science. Although formal verification methods for establishing correctness with mathematical rigor are available, programmers often find these difficult to put into practice. One hurdle is deriving the loop invariants and proving that the code maintains them. So called correct-by-construction methods aim to alleviate this issue by integrating verification into the programming workflow. Invariant-based programming is a practical correct-by-construction method in which the programmer first establishes the invariant structure, and then incrementally extends the program in steps of adding code and proving after each addition that the code is consistent with the invariants. In this way, the program is kept internally consistent throughout its development, and the construction of the correctness arguments (proofs) becomes an integral part of the programming workflow. A characteristic of the approach is that programs are described as invariant diagrams, a graphical notation similar to the state charts familiar to programmers. Invariant-based programming is a new method that has not been evaluated in large scale studies yet. The most important prerequisite for feasibility on a larger scale is a high degree of automation. The goal of the Socos project has been to build tools to assist the construction and verification of programs using the method. This thesis describes the implementation and evaluation of a prototype tool in the context of the Socos project. The tool supports the drawing of the diagrams, automatic derivation and discharging of verification conditions, and interactive proofs. It is used to develop programs that are correct by construction. The tool consists of a diagrammatic environment connected to a verification condition generator and an existing state-of-the-art theorem prover. Its core is a semantics for translating diagrams into verification conditions, which are sent to the underlying theorem prover. We describe a concrete method for 1) deriving sufficient conditions for total correctness of an invariant diagram; 2) sending the conditions to the theorem prover for simplification; and 3) reporting the results of the simplification to the programmer in a way that is consistent with the invariantbased programming workflow and that allows errors in the program specification to be efficiently detected. The tool uses an efficient automatic proof strategy to prove as many conditions as possible automatically and lets the remaining conditions be proved interactively. The tool is based on the verification system PVS and i uses the SMT (Satisfiability Modulo Theories) solver Yices as a catch-all decision procedure. Conditions that were not discharged automatically may be proved interactively using the PVS proof assistant. The programming workflow is very similar to the process by which a mathematical theory is developed inside a computer supported theorem prover environment such as PVS. The programmer reduces a large verification problem with the aid of the tool into a set of smaller problems (lemmas), and he can substantially improve the degree of proof automation by developing specialized background theories and proof strategies to support the specification and verification of a specific class of programs. We demonstrate this workflow by describing in detail the construction of a verified sorting algorithm. Tool-supported verification often has little to no presence in computer science (CS) curricula. Furthermore, program verification is frequently introduced as an advanced and purely theoretical topic that is not connected to the workflow taught in the early and practically oriented programming courses. Our hypothesis is that verification could be introduced early in the CS education, and that verification tools could be used in the classroom to support the teaching of formal methods. A prototype of Socos has been used in a course at Åbo Akademi University targeted at first and second year undergraduate students. We evaluate the use of Socos in the course as part of a case study carried out in 2007.

Solving Leontief Input-Output Model with Trapezoidal Fuzzy Numbers and Gauss-Seidel Algorithm

In this work a fuzzy linear system is used to solve Leontief input-output model with fuzzy entries. For solving this model, we assume that the consumption matrix from di erent sectors of the economy and demand are known. These assumptions heavily depend on the information obtained from the industries. Hence uncertainties are involved in this information. The aim of this work is to model these uncertainties and to address them by fuzzy entries such as fuzzy numbers and LR-type fuzzy numbers (triangular and trapezoidal). Fuzzy linear system has been developed using fuzzy data and it is solved using Gauss-Seidel algorithm. Numerical examples show the e ciency of this algorithm. The famous example from Prof. Leontief, where he solved the production levels for U.S. economy in 1958, is also further analyzed.

GAMS MINLP Solver comparisons and some improvements to the AlphaECP algorithm

I doktorsavhandlingen undersöks förmågan att lösa hos ett antal lösare för optimeringsproblem och ett antal svårigheter med att göra en rättvis lösarjämförelse avslöjas. Dessutom framläggs några förbättringar som utförts på en av lösarna som heter GAMS/AlphaECP. Optimering innebär, i det här sammanhanget, att finna den bästa möjliga lösningen på ett problem. Den undersökta klassen av problem kan karaktäriseras som svårlöst och förekommer inom ett flertal industriområden. Målet har varit att undersöka om det finns en lösare som är universellt snabbare och hittar lösningar med högre kvalitet än någon av de andra lösarna. Det kommersiella optimeringssystemet GAMS (General Algebraic Modeling System) och omfattande problembibliotek har använts för att jämföra lösare. Förbättringarna som presenterats har utförts på GAMS/AlphaECP lösaren som baserar sig på skärplansmetoden Extended Cutting Plane (ECP). ECP-metoden har utvecklats främst av professor Tapio Westerlund på Anläggnings- och systemteknik vid Åbo Akademi.

MODELING A COMPUTER APPLICATION FOR MANAGEMENT OF MAINTENANCE ACTIVITIES OF UNPAVED ROADS

ABSTRACTThis study presents a contribution to the modeling of a computer application employing a method of serviceability performance for unpaved roads, aiming the management of maintenance/restoration activities of the primary surface layer. The proposed methodology consisted of field inspections during dry (April to September) and rainy (October to March) periods, during which objective evaluations were performed to survey of defects and their densities and degrees of severity. To aid the functional classification of analyzed road sections and the determination of the defect with major influence on the serviceability of these roads, the method of serviceability performance proposed by Silva (2009)was implemented in the Visual Basic for Applications (VBA) language in Microsoft Excel software. With the use of the computer application proposed it was possible to identify among the defects analyzed in field, through the index of serviceability of the sampling unit per defect type (ISUdef), which one had the greatest influence on determining the relative serviceability index per road section (IST). The results allow us to conclude that the computer application Road achieved satisfactory results, since the objective evaluation criteria applied to road sections denotes consistency regarding their serviceability.

Software for calculation of reservoir active capacity with the sequent-peak algorithm

It is presented a software developed with Delphi programming language to compute the reservoir's annual regulated active storage, based on the sequent-peak algorithm. Mathematical models used for that purpose generally require extended hydrological series. Usually, the analysis of those series is performed with spreadsheets or graphical representations. Based on that, it was developed a software for calculation of reservoir active capacity. An example calculation is shown by 30-years (from 1977 to 2009) monthly mean flow historical data, from Corrente River, located at São Francisco River Basin, Brazil. As an additional tool, an interface was developed to manage water resources, helping to manipulate data and to point out information that it would be of interest to the user. Moreover, with that interface irrigation districts where water consumption is higher can be analyzed as a function of specific seasonal water demands situations. From a practical application, it is possible to conclude that the program provides the calculation originally proposed. It was designed to keep information organized and retrievable at any time, and to show simulation on seasonal water demands throughout the year, contributing with the elements of study concerning reservoir projects. This program, with its functionality, is an important tool for decision making in the water resources management.

Computer tools applied to analysis of solar water heaters

The simulation programs are important tools to analyze the different energetic alternatives, including the use of renewable energy. The objective of this study was to analyze comparatively the different computer tools available for modeling of solar water heaters. Among the main simulation software of solar thermal systems, there are: RETScreen International, EnergyPlus, TRNSYS, SolDesigner, SolarPro, e T*SOL. Among the tools mentioned, only EnergyPlus and RETScreen International are free, but they allow obtaining interesting results when applied together. The first one has a detailed module of energy analysis of solar water heaters, while the second one provides an detailed economic feasibility study and an assessment of emissions of greenhouse gases. RETScreen International and EnergyPlus programs are aimed at a diverse audience, including designers, researchers and energy planners.

Electrically driven fertilizer applicator controlled by fuzzy logic

The present study shows the development, simulation and actual implementation of a closed-loop controller based on fuzzy logic that is able to regulate and standardize the mass flow of a helical fertilizer applicator. The control algorithm was developed using MATLAB's Fuzzy Logic Toolbox. Both open and closed-loop simulations of the controller were performed in MATLAB's Simulink environment. The instantaneous deviation of the mass flow from the set point (SP), its derivative, the equipment´s translation velocity and acceleration were all used as input signals for the controller, whereas the voltage of the applicator's DC electric motor (DCEM) was driven by the controller as output signal. Calibration and validation of the rules and membership functions of the fuzzy logic were accomplished in the computer simulation phase, taking into account the system's response to SP changes. The mass flow variation coefficient, measured in experimental tests, ranged from 6.32 to 13.18%. The steady state error fell between -0.72 and 0.13g s-1 and the recorded average rise time of the system was 0.38 s. The implemented controller was able to both damp the oscillations in mass flow that are characteristic of helical fertilizer applicators, and to effectively respond to SP variations.

Kahden merkkijonon pisimmän yhteisen alijonon ongelma ja sen ratkaiseminen

Tämä tutkielma kuuluu merkkijonoalgoritmiikan piiriin. Merkkijono S on merkkijonojen X[1..m] ja Y[1..n] yhteinen alijono, mikäli se voidaan muodostaa poistamalla X:stä 0..m ja Y:stä 0..n kappaletta merkkejä mielivaltaisista paikoista. Jos yksikään X:n ja Y:n yhteinen alijono ei ole S:ää pidempi, sanotaan, että S on X:n ja Y:n pisin yhteinen alijono (lyh. PYA). Tässä työssä keskitytään kahden merkkijonon PYAn ratkaisemiseen, mutta ongelma on yleistettävissä myös useammalle jonolle. PYA-ongelmalle on sovelluskohteita – paitsi tietojenkäsittelytieteen niin myös bioinformatiikan osa-alueilla. Tunnetuimpia niistä ovat tekstin ja kuvien tiivistäminen, tiedostojen versionhallinta, hahmontunnistus sekä DNA- ja proteiiniketjujen rakennetta vertaileva tutkimus. Ongelman ratkaisemisen tekee hankalaksi ratkaisualgoritmien riippuvuus syötejonojen useista eri parametreista. Näitä ovat syötejonojen pituuden lisäksi mm. syöttöaakkoston koko, syötteiden merkkijakauma, PYAn suhteellinen osuus lyhyemmän syötejonon pituudesta ja täsmäävien merkkiparien lukumäärä. Täten on vaikeaa kehittää algoritmia, joka toimisi tehokkaasti kaikille ongelman esiintymille. Tutkielman on määrä toimia yhtäältä käsikirjana, jossa esitellään ongelman peruskäsitteiden kuvauksen jälkeen jo aikaisemmin kehitettyjä tarkkoja PYAalgoritmeja. Niiden tarkastelu on ryhmitelty algoritmin toimintamallin mukaan joko rivi, korkeuskäyrä tai diagonaali kerrallaan sekä monisuuntaisesti prosessoiviin. Tarkkojen menetelmien lisäksi esitellään PYAn pituuden ylä- tai alarajan laskevia heuristisia menetelmiä, joiden laskemia tuloksia voidaan hyödyntää joko sellaisinaan tai ohjaamaan tarkan algoritmin suoritusta. Tämä osuus perustuu tutkimusryhmämme julkaisemiin artikkeleihin. Niissä käsitellään ensimmäistä kertaa heuristiikoilla tehostettuja tarkkoja menetelmiä. Toisaalta työ sisältää laajahkon empiirisen tutkimusosuuden, jonka tavoitteena on ollut tehostaa olemassa olevien tarkkojen algoritmien ajoaikaa ja muistinkäyttöä. Kyseiseen tavoitteeseen on pyritty ohjelmointiteknisesti esittelemällä algoritmien toimintamallia hyvin tukevia tietorakenteita ja rajoittamalla algoritmien suorittamaa tuloksetonta laskentaa parantamalla niiden kykyä havainnoida suorituksen aikana saavutettuja välituloksia ja hyödyntää niitä. Tutkielman johtopäätöksinä voidaan yleisesti todeta tarkkojen PYA-algoritmien heuristisen esiprosessoinnin lähes systemaattisesti pienentävän niiden suoritusaikaa ja erityisesti muistintarvetta. Lisäksi algoritmin käyttämällä tietorakenteella on ratkaiseva vaikutus laskennan tehokkuuteen: mitä paikallisempia haku- ja päivitysoperaatiot ovat, sitä tehokkaampaa algoritmin suorittama laskenta on.

Aging based maintenance and reinvestment scheduling of electric distribution

The maintenance of electric distribution network is a topical question for distribution system operators because of increasing significance of failure costs. In this dissertation the maintenance practices of the distribution system operators are analyzed and a theory for scheduling maintenance activities and reinvestment of distribution components is created. The scheduling is based on the deterioration of components and the increasing failure rates due to aging. The dynamic programming algorithm is used as a solving method to maintenance problem which is caused by the increasing failure rates of the network. The other impacts of network maintenance like environmental and regulation reasons are not included to the scope of this thesis. Further the tree trimming of the corridors and the major disturbance of the network are not included to the problem optimized in this thesis. For optimizing, four dynamic programming models are presented and the models are tested. Programming is made in VBA-language to the computer. For testing two different kinds of test networks are used. Because electric distribution system operators want to operate with bigger component groups, optimal timing for component groups is also analyzed. A maintenance software package is created to apply the presented theories in practice. An overview of the program is presented.