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Relevant bibliographies by topics / SILICO SCREENING

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Academic literature on the topic 'SILICO SCREENING'

Author: Grafiati

Published: 26 October 2023

Last updated: 31 July 2025

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Journal articles on the topic "SILICO SCREENING"

1

Recanatini, Maurizio, Giovanni Bottegoni, and Andrea Cavalli. "In silico antitarget screening." Drug Discovery Today: Technologies 1, no. 3 (2004): 209–15. http://dx.doi.org/10.1016/j.ddtec.2004.10.004.

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Rudisser, Simon, and Wolfgang Jahnke. "NMR and In silico Screening." Combinatorial Chemistry & High Throughput Screening 5, no. 8 (2002): 591–603. http://dx.doi.org/10.2174/1386207023329987.

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Gallinger, Tom L., Samuel Y. Aboagye, Wiebke Obermann, et al. "First In Silico Screening of Insect Molecules for Identification of Novel Anti-Parasitic Compounds." Pharmaceuticals 15, no. 2 (2022): 119. http://dx.doi.org/10.3390/ph15020119.

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Schistosomiasis is a neglected tropical disease caused by blood flukes of the genus Schistosoma. In silico screenings of compounds for the identification of novel anti-parasitic drug candidates have received considerable attention in recent years, including the screening of natural compounds. For the first time, we investigated molecules from insects, a rather neglected source in drug discovery, in an in silico screening approach to find novel antischistosomal compounds. Based on the Dictionary of Natural Products (DNP), we created a library of 1327 insect compounds suitable for molecular dock

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Seifert, Markus H. J., Kristina Wolf, and Daniel Vitt. "Virtual high-throughput in silico screening." BIOSILICO 1, no. 4 (2003): 143–49. http://dx.doi.org/10.1016/s1478-5382(03)02359-x.

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Supratik, Kar, and Roy Kunal. "Predictive toxicology using QSAR : A perspective." Journal of Indian Chemical Society Vol. 87, Dec 2010 (2010): 1455–515. https://doi.org/10.5281/zenodo.5805067.

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Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata-700 032, India E-mail: kunalroy_in@yahoo.com Fax : 91-33-28371078 <em>Manuscript received 27 August 2010, accepted 30 August 2010</em> The need of in silico techniques In predicting toxicological and hazardous properties of chemicals are taking the central stage of attention day by day among the scientific community and the public. In silico methods are capable of providing information about the physicochemical properties of chemicals, their environmental fate as well as their

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Musto, Liam, Athanasios Saratzis, Mintu Nath, et al. "In-silico trials of targeted screening for abdominal aortic aneurysms using linked healthcare data: A study protocol." PLOS One 20, no. 7 (2025): e0327856. https://doi.org/10.1371/journal.pone.0327856.

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Background The NHS abdominal aortic aneurysm (AAA) screening programme (NAAASP) is both clinically and economically effective. One of the main determinants of this effectiveness is disease prevalence. AAA prevalence is decreasing over time, steadily reducing the efficiency of the current NAAASP screening policy. One alternative to whole population screening is targeted screening of high-risk groups. Whether this would detect a clinically and publicly acceptable proportion of disease, and whether it would improve cost-effectiveness are unknown. The aim of this research is to estimate the clinic

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Reddy, Bandi Deepa, and Ch M. Kumari Chitturi. "Screening and Identification of Microbial Derivatives for Inhibiting Legumain: An In silico Approach." Journal of Pure and Applied Microbiology 12, no. 3 (2018): 1623–30. http://dx.doi.org/10.22207/jpam.12.3.69.

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Ma, Dik-Lung, Victor Pui-Yan Ma, Daniel Shiu-Hin Chan, Ka-Ho Leung, Hai-Jing Zhong, and Chung-Hang Leung. "In silico screening of quadruplex-binding ligands." Methods 57, no. 1 (2012): 106–14. http://dx.doi.org/10.1016/j.ymeth.2012.02.001.

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Lin, Li-Chiang, Adam H. Berger, Richard L. Martin, et al. "In silico screening of carbon-capture materials." Nature Materials 11, no. 7 (2012): 633–41. http://dx.doi.org/10.1038/nmat3336.

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Arvidson, Kirk B., Luis G. Valerio, Marilyn Diaz, and Ronald F. Chanderbhan. "In Silico Toxicological Screening of Natural Products." Toxicology Mechanisms and Methods 18, no. 2-3 (2008): 229–42. http://dx.doi.org/10.1080/15376510701856991.

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Dissertations / Theses on the topic "SILICO SCREENING"

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Dunkel, Mathias [Verfasser]. "3D Konformationsdatenbanken für das in silico Screening / Mathias Dunkel." Berlin : Medizinische Fakultät Charité - Universitätsmedizin Berlin, 2008. http://d-nb.info/1023262142/34.

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Barakat, Nora Hisham. "Combining in vivo and in silico screening for protein stability." Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2007. http://wwwlib.umi.com/cr/ucsd/fullcit?p3258327.

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Thesis (Ph. D.)--University of California, San Diego and San Diego State University, 2007.<br>Title from first page of PDF file (viewed May 29, 2007). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (p. 137-152).

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Füllbeck, Melanie. "In silico und in vitro Screening von Proteinliganden zur Apoptoseinduktion." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2007. http://dx.doi.org/10.18452/15702.

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Die moderne Tumormedizin hat das Ziel die deregulierte Wachstumskontrolle und die Überlebensstrategien maligner Tumoren zu überwinden. Mittels computerbasierter Methoden sollten hierzu in dieser Arbeit neue apoptoseinduzierende Substanzen gefunden und deren Wirksamkeit in späteren in vitro Experimenten überprüft werden. In drei Modellprojekten konnten neue Substanzen identifiziert werden, die Apoptose in Tumorzellen induzieren. Im ersten Projekt wurden Inhibitoren der an das COP9 Signalosom (CSN-) assoziierten Kinasen CK2 und PKD mittels der Leitstrukturen Curcumin und Emodin gefunden. Im zw

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MONTE, M. LO. "IN SILICO SCREENING OF TASTE RECEPTORS: AN INTEGRATE MODELING APPROACH." Doctoral thesis, Università degli Studi di Milano, 2015. http://hdl.handle.net/2434/252746.

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Taste is one of the five senses and accounts for the sensory impression of food or other substances on the tongue. It represents an innate mechanism of defence by which humans and animals detect safety or threat in food. Notably, taste is a whole-body experience since taste receptors, besides being located in the taste buds, are also found in non-sensory tissues, like the gut or the airways, playing still not completely known roles, for example, in glucose metabolism as well as in energy homeostasis. This clearly lays the groundwork for scientific investigations aimed to develop chemical tools

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Harding, Simon D. "Database analysis of protein-peptide interactions and in silico screening for peptidomimetics." Thesis, University of Edinburgh, 2008. http://hdl.handle.net/1842/10935.

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A potential path to the development of small-molecule inhibitors is to identify small-molecules that mimic the interactions of short peptides with proteins. The present study uses Perl scripts and a MySQL database to build a unique dataset of 258 protein-peptide interactions (ProPep) from structures contained in the Protein Data Bank. The physiochemical and structural nature of protein-peptide interfaces were analysed in part using a novel amino acid pictogram analysis alongside accessible surface area, residue pairing and amino acid composition analysis. The results indicate that, for the pep

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Lauro, Gianluigi. "New techniques of molecular modelling and structural chemistry for the development of bioactive compounds." Doctoral thesis, Universita degli studi di Salerno, 2013. http://hdl.handle.net/10556/986.

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2011 - 2012<br>Computational chemistry represents today a valid and fast tool for the research of new compounds with potential biological activity. The analysis of ligand-macromolecule interactions and the evaluation of possible “binding modes” have a crucial role for the design and the development of new and more powerful drugs. In silico Virtual Screening campaigns of large libraries compounds (fragments or drug-like) on a specific target allow the selection of promising compounds, leading the identification of new scaffolds. The accurate analysis and the comparison of different bioactive co

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Rowlatt, Jack D. "Characterisation of putative glycan and drug binding proteins predicted using in silico screening methods." Thesis, Griffith University, 2020. http://hdl.handle.net/10072/397633.

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This thesis describes the characterisation of six targets for a novel antimicrobial drug 3,4-methylenedioxy-beta-nitropropene (BDM-I) shown to inhibit bacterial, protozoal and fungal infections and the characterisation putative carbohydrate binding proteins (CBP) BT_411 and BT_3781. Furthermore, described here is the experimental validation of bioinformatic programs SPOT-Ligand, of which identified six putative drug targets for BDM-I, and SPOT-Struc, that predicted BT_411 and BT_3781 as CBPs. Specifically I expressed and purified the six BDM-I targets predicted by SPOT-Ligand and expressed the

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Salentin, Sebastian. "In Silico Identification of Novel Cancer Drugs with 3D Interaction Profiling." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2018. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-226435.

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Cancer is a leading cause of death worldwide. Development of new cancer drugs is increasingly costly and time-consuming. By exploiting massive amounts of biological data, computational repositioning proposes new uses for old drugs to reduce these development hurdles. A promising approach is the systematic analysis of structural data for identification of shared binding pockets and modes of action. In this thesis, I developed the Protein-Ligand Interaction Profiler (PLIP), which characterizes and indexes protein-ligand interactions to enable comparative analyses and searching in all available s

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Youngs, Louise Claire. "Evaluation of in silico and in vitro screening methods for characterising endocrine disrupting chemical hazards." Thesis, Cranfield University, 2014. http://dspace.lib.cranfield.ac.uk/handle/1826/9717.

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Anthropogenic activities have drastically altered chemical exposure, with traces of synthetic chemicals detected ubiquitously in the environment. Many of these chemicals are thought to perturb endocrine function, leading to declines in reproductive health and fertility, and increases in the incidence of cancer, metabolic disorders and diabetes. There are over 90 million unique chemicals registered under the Chemical Abstracts Service (CAS), of which only 308,000 were subject to inventory and/or regulation, in September 2013. However, as a specific aim of the EU REACH regulations, the UK is obl

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Elkaïm, Judith. "Drug design in silico : criblage virtuel de protéines à visée thérapeutique." Thesis, Bordeaux 1, 2011. http://www.theses.fr/2011BOR14444/document.

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Les processus qui mènent à la découverte de nouveaux médicaments sont longs et fastidieux, et les taux de succès sont relativement faibles. L’identification de candidats par le biais de tests expérimentaux s’avère coûteuse, et nécessite de connaître en profondeur les mécanismes d'action de la protéine visée afin de mettre en place des essais efficaces. Le criblage virtuel peut considérablement accélérer ces processus en permettant une évaluation rapide de chimiothèques de plusieurs milliers de molécules afin de déterminer lesquelles sont les plus susceptibles de se lier à une cible. Ces derniè

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Books on the topic "SILICO SCREENING"

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Uchida, Shizuka. Annotating new genes: From in silico screening to experimental validation. Woodhead Publishing Limited, 2012.

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1st, Naga Raju Chinthakunta, Suresh Kumar Chitta 2nd, Anuradha C. M. 3rd, and Rajani Vallepu IV. In Silico Screening of Natural Compounds As Potential Inhibitors of GPR120 to Prevent Cancer. INSC International Publisher (IIP), 2021.

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Atta-ur-Rahman and M. Iqbal Choudhary, eds. Frontiers in Cardiovascular Drug Discovery: Volume 4. BENTHAM SCIENCE PUBLISHERS, 2019. http://dx.doi.org/10.2174/97816810839951180401.

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Frontiers in Cardiovascular Drug Discovery is an eBook series devoted to publishing the latest advances in cardiovascular drug design and discovery. Each volume brings reviews on the biochemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, recent important patents, and structure-activity relationships of molecules used in cardiovascular therapy. The eBook series should prove to be of great interest to all medicinal chemists and pharmaceutical scientists involved in preclinical and clinical research in cardiology. The fourth volume of the series cov

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Lin, C. W., N. F. Chiu, and C. C. Chang. Modulation design of plasmonics for diagnostic and drug screening. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533060.013.18.

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This article discusses the modulation design of plasmonics for diagnosis and drug screening applications. It begins with an overview of the advances made in terms of theoretical insights, focusing on the origins of surface plasmon wave and manipulation, admittance loci design method, and surface plasmon grating coupled emission. It then considers how prism coupler, Ge-doped silica waveguide, nanograting and active plasmonics can trigger the excitation of surface plasmon resonance (SPR). It also examines the metallic effect of long-range surface plasmon resonance and conducting metal oxide as a

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Narlikar, A. V., and Y. Y. Fu, eds. Oxford Handbook of Nanoscience and Technology. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533060.001.0001.

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This volume highlights engineering and related developments in the field of nanoscience and technology, with a focus on frontal application areas like silicon nanotechnologies, spintronics, quantum dots, carbon nanotubes, and protein-based devices as well as various biomolecular, clinical and medical applications. Topics include: the role of computational sciences in Si nanotechnologies and devices; few-electron quantum-dot spintronics; spintronics with metallic nanowires; Si/SiGe heterostructures in nanoelectronics; nanoionics and its device applications; and molecular electronics based on se

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Book chapters on the topic "SILICO SCREENING"

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Luque, F. J., and X. Barril. "In Silico Screening." In Protein Surface Recognition. John Wiley & Sons, Ltd, 2010. http://dx.doi.org/10.1002/9780470972137.ch8.

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Egbuna, Chukwuebuka, Santwana Palai, Israel Ehizuelen Ebhohimen, et al. "Screening of Natural Antidiabetic Agents." In Phytochemistry: An in-silico and in-vitro Update. Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-6920-9_11.

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K. C., Dhanya, Aditya Menon, and Laxmi Shanker Rai. "In-vitro Models in Anticancer Screening." In Phytochemistry: An in-silico and in-vitro Update. Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-6920-9_13.

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Li, Shawn S. C., and Lei Li. "SH2 Ligand Prediction–Guidance for In-Silico Screening." In Methods in Molecular Biology. Springer New York, 2017. http://dx.doi.org/10.1007/978-1-4939-6762-9_5.

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Fischer, B., H. Merlitz, and W. Wenzel. "Increasing Diversity in In-silico Screening with Target Flexibility." In Lecture Notes in Computer Science. Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/11560500_17.

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Merlitz, Holger, and Wolfgang Wenzel. "High Throughput in-silico Screening against Flexible Protein Receptors." In Computational Science and Its Applications – ICCSA 2004. Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-540-24767-8_48.

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Thrithamarassery Gangadharan, Nandu, Ananda Baskaran Venkatachalam, and Shiburaj Sugathan. "High-Throughput and In Silico Screening in Drug Discovery." In Bioresources and Bioprocess in Biotechnology. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-3573-9_11.

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Kashid, Snehal, Ashish Suttee, and Prasad Kadam. "In Silico Prediction and Screening of Potential Immunomodulators Using Autodock Vina." In Techno-Societal 2022. Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-34648-4_57.

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Nguyen, Kim Nhuong Thi, Thi Uyen Nguyen, Viet Phuong Thi Nguyen, and Minh Nam Nguyen. "In Silico Screening of Sweet Potato Leaf Polyphenols for Antidiabetic Activity." In IFMBE Proceedings. Springer Nature Switzerland, 2025. https://doi.org/10.1007/978-3-031-90197-3_93.

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Vishal, Navaneet Chaturvedi, Nischal Pradhan, et al. "Screening of Microbial Biocontrol Agents Using Traditional and In Silico Approaches." In Microorganisms for Sustainability. Springer Nature Singapore, 2024. https://doi.org/10.1007/978-981-97-8739-5_12.

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Conference papers on the topic "SILICO SCREENING"

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Balamurugan, K. S., K. Appathurai, P. J. Sathish Kumar, D. Kumutha, and R. Surendran. "Machine Learning based Modeling of Drugs using Virtual Screening and in Silico Approach." In 2024 5th International Conference on Smart Electronics and Communication (ICOSEC). IEEE, 2024. http://dx.doi.org/10.1109/icosec61587.2024.10722732.

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Mrinal, Rishi, and Pravir Kumar. "In Silico Identification of Novel GABRA2 Inhibitors Leveraging the Power of Virtual Screening." In 2024 IEEE 11th Uttar Pradesh Section International Conference on Electrical, Electronics and Computer Engineering (UPCON). IEEE, 2024. https://doi.org/10.1109/upcon62832.2024.10983394.

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Tabrizi, Seyed Zuhair Bolourchian, Elena Barbera, Wilson Ricardo Leal da Silva, and Fabrizio Bezzo. "A Python/Numpy-based package to support model discrimination and identification." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.192104.

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Addressing challenges in process design and optimisation, especially with complex models and data uncertainties, requires effective tools for model development, selection, and identification. Techniques such as Model-based Design of Experiments (MBDoE) help support this task by screening and discriminating between models and, eventually, calibrating them. Open-source and user-friendly Python packages have implemented some model identification techniques. However, the need for a tool that can couple with various model simulators and account for the steps of model identification as well as physi

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P, Sreejith K., Peer Sluijs, Vijay Venkatesh, Niklas Zeiher, Govind Padmakumar, and Arno Smets. "Screening of Defects Responsible for Hotspot Formation in Amorphous Silicon Foils by Electroluminescence Imaging." In 2024 IEEE 52nd Photovoltaic Specialist Conference (PVSC). IEEE, 2024. http://dx.doi.org/10.1109/pvsc57443.2024.10748744.

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Shen, Lee Shen, Kuan Lai Khei, Wu Jia Jun, et al. "A Comprehensive Approach for Post Silicon Unique Hold Time Violation Debug on Ethernet Interface Issue." In ISTFA 2024. ASM International, 2024. http://dx.doi.org/10.31399/asm.cp.istfa2024p0320.

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Abstract Unique frequency dependent hold time violation debug seen on Ethernet IP that caused at least 50% yield loss is showcased in this paper. This debug exposed the process variation issue seen, limitation in current FPGA timing sign-off methodology and design limitation that led to this rare hold time behavior. Customized ATPG patterns has become de facto for effective HVM screening including exploration of new path hold time fault pattern generation. The debug was backed by tester level and system validation debug with help from optical probing and FIB to confirm the root cause and silic

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Rasmussen, Mirra M., J. Diego Zubieta Sempertegui, Jonah G. Gezelter, et al. "Development of a Rapid Screening Protocol for Unencapsulated Silicon Architectures: High-Intensity UV Exposure of PERC and TOPCon." In 2024 IEEE 52nd Photovoltaic Specialist Conference (PVSC). IEEE, 2024. http://dx.doi.org/10.1109/pvsc57443.2024.10749079.

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Incorvia, Michael John. "Corrosion Inhibitive Admixtures for Concrete (A Review of the Current State of the Art)." In CORROSION 1996. NACE International, 1996. https://doi.org/10.5006/c1996-96239.

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Abstract Corrosion inhibitive admixtures, chemicals added to the concrete mixture to decrease the corrosion activity of the steel reinforcement, are an easy, cost-effective method for corrosion protection. This paper will review some of the issues related to the corrosion process and to the use of corrosion inhibitive admixtures to extend the service life of steel reinforced structures. The principle cause of corrosion damage to steel reinforced concrete, even high quality concrete, is chloride ion attack. To perform properly an inhibitive admixture must provide protection against chloride ind

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Sun, Haolan, Longlong Li, and Dong-Weon Lee. "A Dual-Detection Approach for Cardiotoxicity Screening: Utilizing Nano Silicon Strain Sensor and Mea to Monitor Contractility and Field Potential in Cardiomyocytes." In 2025 IEEE 38th International Conference on Micro Electro Mechanical Systems (MEMS). IEEE, 2025. https://doi.org/10.1109/mems61431.2025.10917809.

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Eubanks, Claude, Leon Y. Sadler, and Charles H. T. Wilkins. "Alloy Selection for the Wet Grinding of Phosphate Rock in an Acid Medium." In CORROSION 1986. NACE International, 1986. https://doi.org/10.5006/c1986-86237.

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Abstract Wet grinding of phosphate rock using wet-process phosphoric acid is important to the fertilizer industry because of two major advantages that it has over dry grinding: elimination of expensive air-pollution controls for dust and elimination of drying. A potentially serious problem that may limit development of this new technology is corrosion of the grinding media and wetted surfaces of the grinding mill in this highly erosive environment. A three-phase approach was used to test 12 alloys to determine their suitability as the material of construction for the grinding media and the mil

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Arrigo, Patrizio, Norbert Maggi, and Carmelina Ruggiero. "In silico screening of Rac1 ligand specificity." In 2008 30th Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE, 2008. http://dx.doi.org/10.1109/iembs.2008.4650110.

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Reports on the topic "SILICO SCREENING"

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Nelson, Scott. Initial Steps in the Drug-Discovery Pipeline: In-Silico Screening and Biochemical Validation of β-Clamp Peptide Inhibitors. ResearchHub Technologies, Inc., 2025. https://doi.org/10.55277/researchhub.hxzkso8a.

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Rafaeli, Ada, Russell Jurenka, and Chris Sander. Molecular characterisation of PBAN-receptors: a basis for the development and screening of antagonists against Pheromone biosynthesis in moth pest species. United States Department of Agriculture, 2008. http://dx.doi.org/10.32747/2008.7695862.bard.

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The original objectives of the approved proposal included: (a) The determination of species- and tissue-specificity of the PBAN-R; (b) the elucidation of the role of juvenile hormone in gene regulation of the PBAN-R; (c) the identificationof the ligand binding domains in the PBAN-R and (d) the development of efficient screening assays in order to screen potential antagonists that will block the PBAN-R. Background to the topic: Moths constitute one of the major groups of pest insects in agriculture and their reproductive behavior is dependent on chemical communication. Sex-pheromone blends are

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Rafaeli, Ada, and Russell Jurenka. Molecular Characterization of PBAN G-protein Coupled Receptors in Moth Pest Species: Design of Antagonists. United States Department of Agriculture, 2012. http://dx.doi.org/10.32747/2012.7593390.bard.

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The proposed research was directed at determining the activation/binding domains and gene regulation of the PBAN-R’s thereby providing information for the design and screening of potential PBAN-R-blockers and to indicate possible ways of preventing the process from proceeding to its completion. Our specific aims included: (1) The identification of the PBAN-R binding domain by a combination of: (a) in silico modeling studies for identifying specific amino-acid side chains that are likely to be involved in binding PBAN with the receptor and; (b) bioassays to verify the modeling studies using mut

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