LIPIcs, Volume 261, ICALP 2023, Complete Volume

LIPIcs, Volume 261, ICALP 2023, Complete Volum

IN SILICO METHODS FOR DRUG DESIGN AND DISCOVERY

Computer-aided drug design (CADD) methodologies are playing an ever-increasing role in drug discovery that are critical in the cost-effective identification of promising drug candidates. These computational methods are relevant in limiting the use of animal models in pharmacological research, for aiding the rational design of novel and safe drug candidates, and for repositioning marketed drugs, supporting medicinal chemists and pharmacologists during the drug discovery trajectory.Within this field of research, we launched a Research Topic in Frontiers in Chemistry in March 2019 entitled “In silico Methods for Drug Design and Discovery,” which involved two sections of the journal: Medicinal and Pharmaceutical Chemistry and Theoretical and Computational Chemistry. For the reasons mentioned, this Research Topic attracted the attention of scientists and received a large number of submitted manuscripts. Among them 27 Original Research articles, five Review articles, and two Perspective articles have been published within the Research Topic. The Original Research articles cover most of the topics in CADD, reporting advanced in silico methods in drug discovery, while the Review articles offer a point of view of some computer-driven techniques applied to drug research. Finally, the Perspective articles provide a vision of specific computational approaches with an outlook in the modern era of CADD

PSA 2016

These preprints were automatically compiled into a PDF from the collection of papers deposited in PhilSci-Archive in conjunction with the PSA 2016

Polifarmakologiczna analiza leków aktywnych względem wirusa HIV

Moje zainteresowania dotyczyły głównie potencjalnych celów przeciw HIV, których kierunkiem działania jest integraza HIV. Najczęściej jednak dostępne dane opisują polifarmakologię tych potencjalnych leków, czyli układ, w którym interesuje nas wiele celów (enzymów, receptorów) działania leku. Także praktycznie przeprowadzone testy aktywności zaprojektowanej biblioteki potencjalnych leków wykonane zostały w układzie, w którym potencjalnym celem działania niekoniecznie jest wyłącznie integraza HIV. Tak więc centralnym problemem mojej pracy stała się polifarmakologia leków przeciw HIV. Zakres prowadzonych przeze mnie badań obejmuje projektowanie i poszukiwanie związków biologicznie aktywnych z wykorzystaniem metod obliczeniowych i technologii informatycznych ze szczególnym uwzględnieniem eksploracji baz danych molekularno-strukturalnych

Annual Report of the University, 1968-1969, Volumes 1 & 2

At least once every ten years the University of New Mexico has a chance to see itself as others sec it. The opportunity is provided by its accrediting agency. Routinely every decade, the North Central Association of Colleges and Secondary Schools sends a team of scholars and administrators to campus to determine whether the University is maintaining the prerequisites to continuing accreditation as a doctoral degree granting institution. While the examination is scheduled routinely, it is by no means a routine visit. The visitation team probes such areas as curricula, library, finances, administration, day-to-day operations, and long-range plans. Its report, much like that of an auditor, helps provide operational guidelines for succeeding years. The University of New Mexico in 1969 underwent its decennial examination by the North Central Association. The team of visitors prepared a comprehensive report touching on many areas vital to the University\u27s future. Findings of the committee and the University\u27s responses to them serve as the basis for this annual report of the President

Factors Influencing Customer Satisfaction towards E-shopping in Malaysia

Online shopping or e-shopping has changed the world of business and quite a few people have decided to work with these features. What their primary concerns precisely and the responses from the globalisation are the competency of incorporation while doing their businesses. E-shopping has also increased substantially in Malaysia in recent years. The rapid increase in the e-commerce industry in Malaysia has created the demand to emphasize on how to increase customer satisfaction while operating in the e-retailing environment. It is very important that customers are satisfied with the website, or else, they would not return. Therefore, a crucial fact to look into is that companies must ensure that their customers are satisfied with their purchases that are really essential from the ecommerce’s point of view. With is in mind, this study aimed at investigating customer satisfaction towards e-shopping in Malaysia. A total of 400 questionnaires were distributed among students randomly selected from various public and private universities located within Klang valley area. Total 369 questionnaires were returned, out of which 341 questionnaires were found usable for further analysis. Finally, SEM was employed to test the hypotheses. This study found that customer satisfaction towards e-shopping in Malaysia is to a great extent influenced by ease of use, trust, design of the website, online security and e-service quality. Finally, recommendations and future study direction is provided. Keywords: E-shopping, Customer satisfaction, Trust, Online security, E-service quality, Malaysia

Housing quality and lost (public) space in Croatia

IN ENGLISH: In the post-socialist period and within the current social transition context, urban and rural Croatia has, just like other transition countries, experienced many changes in the social structure and space. One example is the housing quality which is a replica of the situation in the Croatian society and has also undergone some major changes. Socially oriented housing construction co-financed by the state and the cities is in an unfavourable position compared to private housing construction. In the last twenty years the amount of the social housing construction has been only a minor part of the total contruction work in the country. For instance, out of nine newly planned residential housing developments in Zagreb, the capital city, only three have been completed and the work on the rest of them has stopped and is unlikely to continue. Private construction work prevails especially on the edge of the city and is characterised by high density housing. This type of housing construction doesn't benefit the majority of citizens in search of accommodation (price per square meter is too high, low-quality building). There is also a big problem of the community facilities (primary and secondary infrastructure, schools, kindergartens, playgrounds, green areas, sidewalks, public transport etc.). The existing globalisation-transition circumstances of the Croatian society corroborate the fact which experts of various profiles often point out: ignoring the process of (urban) planning will irreparably damage the space. The city transformation shows the absence of comprehensive urban planning which results in an ever increasing number of random buildings which do not fit in the surroundings. This leads up to yet another important issue – the shrinking and, in some cases, disappearance of public space which becomes the “lost space“. In recent years there has been a lot of building in the city core and on the edge which does not quite fit in the existing urban structure, image or the skyline of the city. The current situation in the process of planning can be characterized as a conflict and imbalance between the powerful actors (mostly political and economic) and less powerful actors (mostly professional and civil). The actors who have the political power and influence and the ones who possess the capital are forming an “alliance” between two important layers of the social structure. The lack of civil and professional actors, “lost spatial actors”, and therefore of civic aggregation is also present and that is also the cause of public space “disappearance” and undermined process of public participation. --------------- IN CROATIAN: U postsocijalističkom razdoblju i trenutnom tranzicijskom kontekstu urbana i ruralna Hrvatska su, kao i ostale tranzicijske zemlje, doživjele mnoge promjene u društvenoj strukturi i samom prostoru. Na primjeru kvalitete stanovanja kao replike stanja u hrvatskom društvu mogu se vidjeti značajne promjene. Društveno usmjerena stambena izgradnja sufinancirana od strane države i gradova je stoga rjeđa i u nepovoljnijoj je situaciji prema privatnoj stanogradnji. Zadnjih dvadeset godina udjel socijalne stambene gradnje je zanemariv u ukupnoj izgradnji na razini zemlje. Primjerice, od devet planiranih stambenih naselja izgrađenih po modelu POS-a u Zagrebu samo su tri i završena. Na ostalima je proces gradnje zastao i ne čini se da će se privesti kraju. Privatna je gradnje prisutnija, posebno na rubovima grada, a obilježava je visoka gustoća gradnje. Ovakav tip gradnje ne odgovara većini stanovnika koji su u procesu potražnje stambene nekretnine (visoka cijena kvadratnog metra, a slaba kvaliteta gradnje). Postoji također i problem nedostatne opremljenosti susjedstva (primarna i sekundarna infrastruktura, škole, vrtići, igrališta, zelene površine, pješačke staze, javni transport itd.). Navedene globalizacijsko-tranzicijske okolnosti hrvatskog društva potvrđuju ono što eksperti različitih profila ističu, a to je da će ignoriranje procesa (urbanog) planiranja nepovratno uništiti prostor gradova. Ovakve transformacije pokazuju nedostatak sustavnog urbanog planiranja što rezultira sve većim brojem zgrada koje se ne uklapaju u neposrednu okolinu. To nadalje dovodi do drugog važnog aspekta – smanjivanja i u nekim slučajevima, nestanka javnog prostora koji postaje „izgubljeni prostor“. Posljednjih je godina izgrađen velik broj zgrada, i u središtu i na rubovima grada, koje se ne uklapaju u postojeću urbanu strukturu, izgled ili vizuru grada. Ovakvu situaciju obilježavaju sukob i neravnoteža između moćnijih društvenih aktera (većinom političkih i ekonomskih) i onih manje moćnih (većinom profesionalnih i civilnih). Politički i ekonomski akteri se često povezuju u „savez“ dvaju najjačih u društvenoj strukturi. S druge strane nedostatak utjecaja civilnih i profesionalnih aktera kao „izgubljenih prostornih aktera“ dovodi do „nestanka“ javnih prostora te smanjenja važnosti procesa participacije (sudjelovanja javnosti)