Relevant bibliographies by topics / Chemo-Informatics

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Chemo-Informatics'

Author: Grafiati
Published: 25 May 2024
Last updated: 31 July 2025

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Journal articles on the topic "Chemo-Informatics"

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Vandewiele, Nick M., Kevin M. Van Geem, Marie-Françoise Reyniers, and Guy B. Marin. "Genesys: Kinetic model construction using chemo-informatics." Chemical Engineering Journal 207-208 (October 2012): 526–38. http://dx.doi.org/10.1016/j.cej.2012.07.014.

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Hawash, Mohammed, Nidal Jaradat, Murad Abualhasan, et al. "Synthesis, chemo-informatics, and anticancer evaluation of fluorophenyl-isoxazole derivatives." Open Chemistry 19, no. 1 (2021): 855–63. http://dx.doi.org/10.1515/chem-2021-0078.

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Abstract The current study aimed to design and synthesize a novel series of fluorophenyl-isoxazole-carboxamide derivatives and evaluate their antiproliferative activities. Anticancer activities of the novel compounds were evaluated by MTS assay against four cancer cell lines, including liver (Hep3B, HepG2), cervical (HeLa), and breast (MCF-7), and α-fetoprotein tumor marker, cell cycle analysis, and annexin V tests. Chemo-informatics analysis showed that all synthesized derivatives 2a–2f obeyed Lipinski’s rule. Compound 2f was the most potent compound against Hep3B and Hep-G2 cancer cell lines
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Sreeramana, Aithal, K. Paul P., and Bhuimali A. "Business Informatics: A possible specialization of MSc-Information Science & Technology (IST): Challenges and Opportunities in Developing Countries Context." International Journal on Recent Researches in Science, Engineering & Technology 5, no. 10 (2017): 54–63. https://doi.org/10.5281/zenodo.1038399.

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Information is one of the important domains, which deals with computing, information studies, and principles. Informatics is concerned with so many activities such as information collection, selection, organization, processing, management, and dissemination. Informatics and Information Science are close domains and even in many countries, they are treated as the same domain with different nomenclatures only. Information Science is an Applied Science domain responsible for information solution and at the same time technological solutions of the wider community and society. Information Science i
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Kassab, Mohammed. "DEVELOPMENT OF NOVEL ANTIMICROBIAL TETRACYCLINE ANALOG B (IODOCYCLINE) BY CHEMO-INFORMATICS." Ain Shams Medical Journal 74, no. 1 (2023): 303–15. http://dx.doi.org/10.21608/asmj.2022.159722.1042.

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Kassab, Mohammed. "DEVELOPMENT OF NOVEL ANTIMICROBIAL TETRACYCLINE ANALOG B (IODOCYCLINE) BY CHEMO-INFORMATICS." Ain Shams Medical Journal 73, no. 4 (2022): 969–81. http://dx.doi.org/10.21608/asmj.2022.285476.

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Sreeramana, Aithal, and K. Paul P. "Bio Informatics in private universities in India: An Emerging Study on promotion of Biological Information Sciences." International Journal of Bioinformatics and Biological Sciences. 5, no. 1 (2017): 1–7. https://doi.org/10.5281/zenodo.1130818.

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Information Science is an interdisciplinary domain and plays a great role in the development at large. Information Science and Informatics normally treated as a synonym in academia worldwide. Information Science/Informatics is an applied science branch and thus with the combination of other areas and subject created many other knowledge cluster and field viz. Geo Information Science, Chemo Information Sciences, Environmental Information Science. Bio Information Sciences may be considered as a field of intersection of Biology and Information Science. Bio Informatics may be treated as one of the
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Suchita, Wamankar, Anshita Gupta, and Kaur Chanchal Deep. "In-silico Ligands Target Prediction of Potential Inhibitors against Dementia using Chemo Informatics Approach." Der Pharma Chemica 15, no. 6 (2023): 7. https://doi.org/10.5281/zenodo.13353372.

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Background: One of the most prevalent neurodegenerative diseases, dementia is characterized by gradual memory loss and cognitive impairment. It has a variety of neurological signs that affect memory, judgement and social skills. The variety of ligands that may be investigated using experimental assays has fallen with the help of efficient in silico drug design techniques. Methods: Through a review of the literature, seven phytochemicals that are effective against dementia were chosen for the current investigation. Using chemo-informatics tools like SWISS and the Molinspiration online server, t
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Wamankar, Suchita, Anshita Gupta, and Chanchal Deep Kaur. "In-silico Ligands Target Prediction of Potential Inhibitors against Dementia using Chemo Informatics Approach." DER PHARMA CHEMICA 15, no. 6 (2023): 7. https://doi.org/10.4172/0975-413X.15.6.154-165.

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Background: One of the most prevalent neurodegenerative diseases, dementia is characterized by gradual memory loss and cognitive impairment. It has a variety of neurological signs that affect memory, judgement and social skills. The variety of ligands that may be investigated using experimental assays has fallen with the help of efficient in silico drug design techniques. Methods: Through a review of the literature, seven phytochemicals that are effective against dementia were chosen for the current investigation. Using chemo-informatics tools like SWISS and the Molinspiration online server, t
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Bajorath, Jürgen. "Rational drug discovery revisited: interfacing experimental programs with bio- and chemo-informatics." Drug Discovery Today 6, no. 19 (2001): 989–95. http://dx.doi.org/10.1016/s1359-6446(01)01961-4.

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Stahura, Florence L., and Jürgen Bajorath. "Bio- and chemo-informatics beyond data management: crucial challenges and future opportunities." Drug Discovery Today 7, no. 11 (2002): S41—S47. http://dx.doi.org/10.1016/s1359-6446(02)02271-7.

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Dissertations / Theses on the topic "Chemo-Informatics"

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Sasi, Abd-Alkarim Nour-Addin. "Cardiovascular effects, molecular docking and chemo informatics analysis of compounds isolated from leonotis leonurus." Thesis, University of the Western Cape, 2015. http://hdl.handle.net/11394/5342.

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>Magister Scientiae - MSc<br>Leonotis leonurus (L. Leonurus) has relatively abundant diterpenes and has been used as a traditional herbal medicine for treating several ailments including influenza, muscular cramps, skin related diseases, menstrual, antilipidemic, hyperglycaemia and hypertension. In this study, diterpenoid compounds such as; Dubiin, SaponifiedDubiin, Hispanol, Marrubiin and DC9 were isolated from L. Leonurus plant. The cardiovascular effects of these isolated compounds were investigated in order to determine the response of anaesthetised normotensive Wistar rats (in-vivo) to th
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Nouleho, ilemo Stefi. "Algorithmique de graphes pour la similarité structurelle de molécules et de réactions." Electronic Thesis or Diss., université Paris-Saclay, 2020. http://www.theses.fr/2020UPASG028.

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Un plan de synthèse est, pour une molécule donnée, une séquence de réactions permettant de la produire à partir de molécules commercialisées ou facilement synthétisables. En chémoinformatique, prédire ou aider à la conception de plans de synthèse pour de nouvelles molécules est un défi. Cela consiste à analyser les très grandes bases de données de réactions moléculaires existantes pour construire de nouveaux plans de synthèse à partir de plans existants pour des molécules similaires. Dans ce contexte, la similarité entre molécules repose sur la topologie.Nous introduisons une représentation st
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Bougueroua, Sana. "Caractérisation de structures explorées dans les simulations de dynamique moléculaire." Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLV099/document.

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L’objectif de cette thèse est d’analyser et prédire les conformations d’un système moléculaire en combinant la théorie des graphes et la chimie computationnelle.Dans le cadre des simulations de dynamique moléculaire, une molécule peut avoir une ou plusieurs conformations au cours du temps. Dans les trajectoires de simulation de dynamique moléculaire, on peut avoir des trajectoires n’explorant qu’une seule conformation ou des trajectoires explorant plusieurs conformations, donc plusieurs transitions entre conformations sont observées. L’exploration de ces conformations dépend du temps de la sim
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Book chapters on the topic "Chemo-Informatics"

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Sandjakoska, Ljubinka, Ana Madevska Bogdanova, and Ljupcho Pejov. "Novel Methodology for Improving the Generalization Capability of Chemo-Informatics Deep Learning Models." In Communications in Computer and Information Science. Springer Nature Switzerland, 2022. http://dx.doi.org/10.1007/978-3-031-22792-9_13.

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Karunakaran, Chandrashekar, Anagha S. Setlur, and Vidya Niranjan. "Chemoinformatics and Molecular Descriptors." In Advances in Medical Technologies and Clinical Practice. IGI Global, 2024. https://doi.org/10.4018/979-8-3693-5598-5.ch003.

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Chemo-informatics, merging chemistry and informatics, explores chemical space for drug discovery and materials science. Central to this field are molecular descriptors, encoding compounds' structural and physicochemical properties computationally. Chemo-informatics uses tools to analyse chemical data, integrating computer science, statistics, and chemistry, driving decision-making in drug design and materials science. Molecular descriptors are vital in drug discovery, from compound selection to toxicity prediction. Traditional descriptors offer insights into drug-likeness, while advanced descr
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Purshottam Gupta, Harshit Sajal and Hemalatha N. "PREDICTING NOVEL ANTIVIRALS FOR COVID-19: A REVIEW OF CHEMO INFORMATICS DRIVEN MACHINE LEARNING APPROACHES FOR DRUG REPURPOSING." In INFORMATION TECHNOLOGY - BIOINFORMATICS INTERNATIONAL CONFERENCE ON ADVANCE IT, ENGINEERING AND MANAGEMENT SACAIM - 2023, VOLUME – 1. RED UNICORN PUBLISHING, 2020. http://dx.doi.org/10.25215/9358096519.02.

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Hügel, Jonas, Jan Janosch Schneider, Daniel Tran Ortega, et al. "A Concept for Mining Transitive Sequential Patterns from Pancreatic Cancer Patient Journeys." In Studies in Health Technology and Informatics. IOS Press, 2024. http://dx.doi.org/10.3233/shti240862.

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Pancreatic cancer, renowned for its aggressive nature and poor prognosis, necessitates the optimization of treatment strategies. The sequence of procedures in clinical trials is critical, such as evaluating the potential benefits of preoperative chemo-radio-therapy for pancreatic cancer. Nevertheless, we might not be aware of other temporal sequences which have an effect on therapy response or the general outcome. Extracting transitive sequential patterns from patients’ medical trajectories allows researchers to identify temporal characteristics for complex diseases. We illustrate how such seq
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Nguyen, Quynh T. N., Phuc T. Phan, Shwu-Jiuan Lin, et al. "Machine-Learning Based Risk Assessment for Cancer Therapy-Related Cardiac Adverse Events Among Breast Cancer Patients." In Studies in Health Technology and Informatics. IOS Press, 2024. http://dx.doi.org/10.3233/shti231116.

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The study aims to develop machine-learning models to predict cardiac adverse events in female breast cancer patients who receive adjuvant therapy. We selected breast cancer patients from a retrospective dataset of the Taipei Medical University Clinical Research Database and Taiwan Cancer Registry between January 2004 and December 2020. Patients were monitored at the date of prescribed chemo- and/or -target therapies until cardiac adverse events occurred during a year. Variables were used, including demographics, comorbidities, medications, and lab values. Logistics regression (LR) and artifici
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Conference papers on the topic "Chemo-Informatics"

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Rasulev, Bakhtiyor. "APPLICATION OF COMBINED DATA-DRIVEN COMPUTATIONAL CHEMISTRY AND CHEMINFORMATICS APPROACHES TO PREDICT PROPERTIES OF MATERIALS." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.002r.

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For the last two decades, breakthrough research has been going on in all aspects of materials science at accelerated pace. New materials of unprecedented functionality and performance are being developed and characterized. Moreover, the new materials with improved functionality are in high demand in the marketplace and this need increases in an exponential way for the new materials of desired functionality and performance. Here we show the application of combined computational and cheminformatics methods in various materials properties prediction, including organometallic materials, polymeric
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