Relevant bibliographies by topics / Molecule discovery

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Molecule discovery'

Author: Grafiati
Published: 2 June 2025
Last updated: 31 July 2025

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Journal articles on the topic "Molecule discovery"

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Shamima Shultana, Kazi M Maraz, Arwah Ahmed, Tanzila Sultana, and Ruhul A Khan. "Drug design, discovery and development and their safety or efficacy on human body." GSC Biological and Pharmaceutical Sciences 17, no. 2 (2021): 113–22. http://dx.doi.org/10.30574/gscbps.2021.17.2.0330.

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Drug Design, often mentioned as rational drug design or just rational design. It is defined as the study of the shape of molecules in order to determine how they will bind receptors on cells or combine with other molecules. It is based on molecular shape or architecture is an alternative to blindly testing hundreds of molecules to see if one or more of them will bind cellular or molecular targets. The drug is an organic molecule, when it is bind to target site it can either inhibit or activate the function of a bio-molecule which results in therapeutic benefit.
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Shamima, Shultana, M. Maraz Kazi, Ahmed Arwah, Sultana Tanzila, and A. Khan Ruhul. "Drug design, discovery and development and their safety or efficacy on human body." GSC Biological and Pharmaceutical Sciences 17, no. 2 (2021): 113–22. https://doi.org/10.5281/zenodo.5763084.

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Drug Design, often mentioned as rational drug design or just rational design. It is defined as the study of the shape of molecules in order to determine how they will bind receptors on cells or combine with other molecules. It is based on molecular shape or architecture is an alternative to blindly testing hundreds of molecules to see if one or more of them will bind cellular or molecular targets. The drug is an organic molecule, when it is bind to target site it can either inhibit or activate the function of a bio-molecule which results in therapeutic benefit.
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Obi, E. D., J. A. Yentumi, D. Mbatuegwu, O. I. Omotuyi, O. O. Ajayi, and A. Nwokoro. "LAIgnd: Revolutionizing Drug Discovery with Advanced AI-Driven Molecule Generation." Advances in Multidisciplinary & Scientific Research Journal Publication 15, no. 4 (2024): 1–10. http://dx.doi.org/10.22624/aims/cisdi/v15n3p4.

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De novo molecular generation is crucial for advancing drug discovery and chemical research. This accelerates the search for new drug candidates and deepens our understanding of molecular diversity. The development of deep learning has propelled and expedited the de novo molecular generation. Generative networks, particularly Variational Autoencoders (VAEs), can randomly produce new molecules and modify molecular structures to enhance specific chemical properties, which are essential for advancing drug discovery. Although VAEs offer numerous advantages, they are hindered by limitations that aff
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Alldritt, Benjamin, Prokop Hapala, Niko Oinonen, et al. "Automated structure discovery in atomic force microscopy." Science Advances 6, no. 9 (2020): eaay6913. http://dx.doi.org/10.1126/sciadv.aay6913.

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Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar aromatic molecules due to difficulties with interpretation of highly distorted AFM images originating from nonplanar molecules. Here, we develop a deep learning infrastructure that matches a set of AFM images with a unique descriptor characterizing the molecular configuration, allowing us to predict the molecular structure directly. We apply this methodology to res
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Vittaladevaram, Viswanath, and Kranthi Kuruti. "Application of Cryo-Electron Microscopy on Drug Discovery." Microscopy and Microanalysis 27, S1 (2021): 3250. http://dx.doi.org/10.1017/s143192762101120x.

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AbstractThe key aspect for development of novel drug molecules is to perform structural determination of target molecule associated with its ligand. One such tool that provides insights towards structure of molecule is Cryo-electron microscopy which covers biological targets that are intractable. Examination of proteins can be carried out in native state, as the samples are frozen at -175 degree Celsius i.e. cryogenic temperatures. In addition to this, there were no limits for molecular and functional structures of proteins that can be imagined in 3-dimensional form. This includes ligands whic
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Chen, Shi-Jie, and Yuanzhe Zhou. "Harnessing Computational Approaches for RNA-Targeted Drug Discovery." RNA NanoMed 1, no. 1 (2024): 1–15. https://doi.org/10.59566/isrnn.2024.0101001.

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RNA molecules have emerged as promising therapeutic targets due to their diverse functional and regulatory roles within cells. Computational modeling in RNA-targeted drug discovery presents a significant opportunity to expedite the discovery of novel small molecule compounds. However, this field encounters unique challenges compared to protein-targeted drug design, primarily due to limited experimental data availability and current models’ inability to adequately address RNA’s conformational flexibility during ligand recognition. Despite these challenges, several studies have successfully iden
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Jain, Akash, Ilya A. Shkrob, and Rajeev S. Assary. "Synthesis-Driven Computational Discovery of Organic Redoxmers for Non-Aqueous Redox Flow Batteries." ECS Meeting Abstracts MA2023-01, no. 3 (2023): 724. http://dx.doi.org/10.1149/ma2023-013724mtgabs.

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Organic non-aqueous redox flow batteries (RFBs) are promising grid-scale energy storage systems for storing intermittent renewable energy in molecules. For practical applications, low-cost and stable redox active molecules (redoxmers) that display a large redox potential window and long electrochemical cycling stability are required to deliver a high-energy-density RFB with a long battery cycle life. To accelerate the discovery of redoxmer molecules, previous studies have utilized machine learning (ML) methods along with first-principles simulations. Although many ML-suggested molecules show p
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Charlop-Powers, Zachary, Aleksandr Milshteyn, and Sean F. Brady. "Metagenomic small molecule discovery methods." Current Opinion in Microbiology 19 (June 2014): 70–75. http://dx.doi.org/10.1016/j.mib.2014.05.021.

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MacRae, Calum A., and Randall T. Peterson. "Zebrafish-Based Small Molecule Discovery." Chemistry & Biology 10, no. 10 (2003): 901–8. http://dx.doi.org/10.1016/j.chembiol.2003.10.003.

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Steinhagen, Henning. "Igniting Small-Molecule Drug Discovery." ChemMedChem 11, no. 2 (2016): 148–49. http://dx.doi.org/10.1002/cmdc.201500580.

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Dissertations / Theses on the topic "Molecule discovery"

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Moustakim, Moses. "Discovery of small molecule epigenetic modulators." Thesis, University of Oxford, 2018. http://ora.ox.ac.uk/objects/uuid:0d4a42f1-8a47-4ad5-ac30-b4eaf0d36db3.

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Target validation is increasingly becoming a central tenet to successful execution of drug discovery campaigns. An emerging approach towards the development of novel therapies for previously untreated diseases is the development of small molecule chemical probes which can be used as early stage tools for pertinent biological questions to be explored about a molecular target within the context of disease. A number of proteins which regulate epigenetic mechanisms have been correlated with disease onset and progression. Despite disease links, there remains a paucity in the understanding by which
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Davis, Katherine A. D. "Antibody drug discovery: From Idea to Biotherapeutic Molecule." Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/104261.

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Thesis: M.B.A., Massachusetts Institute of Technology, Sloan School of Management, 2016.<br>Thesis: S.M., Massachusetts Institute of Technology, Department of Mechanical Engineering, 2016.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 90-91).<br>Graybel (a fictitious name used for privacy reasons) is a large developer of pharmaceuticals. Graybel's Antibody Protein Engineering Group (APEG) is responsible for early stage drug development of biotherapeutic molecules. Part of this responsibility is delivering high quality molecules while meeting tight deadl
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Velander, Paul William. "Discovery and Mechanisms of Small Molecule Amyloid Formation Inhibitors." Diss., Virginia Tech, 2018. http://hdl.handle.net/10919/81837.

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Current dogma suggests modulating or preventing amyloid assembly will prove critical to the armamentarium of therapeutic interventions that will likely be required to overcome the multifaceted pathology associated with amyloid diseases. The work described in this dissertation reveals substantial gains in understanding key aspects relating to the anti-amylin amyloid activities associated with both individual and broad groups of small molecule amyloid inhibitors. A main observation was the important role that the catechol functional group plays in modulating and preventing amyloid formation. I
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Chen, Ye Grace. "The Discovery and Characterization of NAD-Linked RNA." Thesis, Harvard University, 2012. http://dissertations.umi.com/gsas.harvard:10447.

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Over the past few decades, RNA has emerged as much more than just an intermediary in biology’s central dogma. RNA is now known to play a variety of catalytic, regulatory and defensive roles in living systems as demonstrated through the discoveries of ribozymes, riboswitches, microRNAs, small interfering RNAs, Piwi-interacting RNAs, small nuclear RNAs, clusters of regularly interspaced short palindromic repeat RNAs and long non-coding RNAs. In contrast to the functional diversity of RNA, the chemical diversity has remained primarily limited to canonical polyribonucleotides, the 5’ cap on mRNAs
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Whiley, Luke. "Small molecule biomarker discovery in Alzheimer's disease : a lipidomic approach." Thesis, King's College London (University of London), 2013. https://kclpure.kcl.ac.uk/portal/en/theses/small-molecule-biomarker-discovery-in-alzheimers-disease(f773bad5-2d58-4a5a-bd09-6f5f642b7c0a).html.

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This thesis explores the relationships between the natural environment, urbanisation, and the market economy, in the context of water supply and drainage in eighteenth-century London. It argues that, as a result of the expansion of the built-up area, the institutions that managed London’s water became increasingly vital as the main mediators of the growing distance between the city’s inhabitants and water. In particular, it focuses on the growth of a commercial water supply, and analyses how the allocation of a natural resource became increasingly refracted through the market. As such, the the
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Miller, Lisa Margaret. "The development of small molecule inhibitors for fibrosis drug discovery." Thesis, University of Strathclyde, 2016. http://digitool.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=27922.

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Fibrotic diseases can be attributed to approximately 45% of deaths within western developed countries. This category of disease can affect nearly every tissue in the body, predominantly liver, kidney, and lung. The severity of fibrotic diseases is widely recognised but currently there is no accepted effective disease modifying treatment. There have been a number of potential drug targets identified in recent years, including the enzyme autotaxin (ATX) and the RGD integrins, which are known to play a key role in the pathogenesis. In collaboration with GlaxoSmithKline, the projects detailed in t
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Hwang, Jonathan Ph D. Massachusetts Institute of Technology. "Materials design and discovery of catalysts for small molecule conversion." Thesis, Massachusetts Institute of Technology, 2019. https://hdl.handle.net/1721.1/122157.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2019<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references.<br>(Electro)catalysis is essential for addressing the most pressing societal and environmental challenges of this century, ranging from fossil fuel emission reduction to the production of sustainable fuels and chemicals. Among the technologies driven by (electro)catalysis are toxic gas abatement processes, greenhouse gas storage and utilization, and electrochemical energy storage and conversion devices like
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Myers, Stephanie May. "Discovery and optimisation of small-molecule ERK5 inhibitors as cancer therapeutics." Thesis, University of Newcastle upon Tyne, 2013. http://hdl.handle.net/10443/2975.

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Extracellular signal-regulated kinase 5 (ERK5) is a member of the protein kinase superfamily, which plays an essential role in the transduction of extracellular signals to intracellular effectors. Activation of the ERK5 signalling pathway is associated with cell survival, proliferation, and differentiation, and thus ERK5 over-expression may have implications in carcinogenesis. Therefore, the discovery and development of small molecule inhibitors of ERK5 may offer a novel therapeutic intervention for cancer. High throughput screening (HTS) of chemical libraries, conducted by Cancer Research Tec
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Liu, Dawei. "Target and small molecule discovery for therapeutic innovation in cardiovascular area." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLS324.

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La production cyclique d'adénosine monophosphate (AMPc) régule certains aspects de la fonction mitochondriale des cardiomyocytes de rongeurs, tels que la production d'ATP, la consommation d'oxygène, les importations de calcium et la transition de perméabilité mitochondriale (MPT), mais le contrôle de ce pool d'AMPc n'est pas bien connu. Dans la première partie de cette thèse, nous avons étudié l'expression, la localisation et l'activité de plusieurs enzymes dégradant l'AMPc, les phosphodiestérases (PDEs), dans des mitochondries cardiaques isolées de rongeurs. L'expression de la PDE2 a été prin
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Ismail, Jaidaa. "Testing BCL2A1 Small Molecule Inhibitors in Fluorescence Polarization Assays." University of Cincinnati / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1595846503840908.

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Books on the topic "Molecule discovery"

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Aldersey-Williams, Hugh. The most beautiful molecule: The discovery of the buckyball. John Wiley, 1995.

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Yozwiak, Carrie Elizabeth. Development of Methods for the Discovery of Small Molecule Biological Probes. [publisher not identified], 2017.

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Ye, Ling Feng. Discovery of New Cancer Therapeutic Contexts for Ferroptosis Inducers and other Small-Molecule Drugs. [publisher not identified], 2020.

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Byun, Wan Gi. Discovery of Small-Molecule Modulators of Protein–RNA Interactions for Treating Cancer and COVID-19. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-19-7814-2.

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Bienstock, Rachelle J. Library design, search methods, and applications of fragment-based drug design. American Chemical Society, 2011.

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Rapley, Ralph, and Stuart Harbron, eds. Molecular Analysis and Genome Discovery. John Wiley & Sons, Ltd, 2004. http://dx.doi.org/10.1002/0470020202.

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Rapley, Ralph, and Stuart Harbron, eds. Molecular Analysis and Genome Discovery. John Wiley & Sons, Ltd, 2011. http://dx.doi.org/10.1002/9781119977438.

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Hyde, Richard M. Changing approaches to molecular discovery. University of Greenwich, 2000.

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Ralph, Rapley, and Harbron Stuart, eds. Molecular analysis and genome discovery. J. Wiley, 2004.

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Ralph, Rapley, and Harbron Stuart, eds. Molecular analysis and genome discovery. J. Wiley, 2004.

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Book chapters on the topic "Molecule discovery"

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Reinhard-Rupp, J., and G. Wess. "Drug Discovery Opportunities." In Small Molecule — Protein Interactions. Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-662-05314-0_1.

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Dambach, Donna M. "Small-Molecule Safety Lead Optimization." In Drug Discovery Toxicology. John Wiley & Sons, Inc, 2016. http://dx.doi.org/10.1002/9781119053248.ch2.

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Poulsen, Anders, and Brian Dymock. "CHAPTER 5. Small Molecule Macrocyclic Kinase Inhibitors." In Drug Discovery. Royal Society of Chemistry, 2018. http://dx.doi.org/10.1039/9781788013093-00097.

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Renaud, Jean-Paul, Thomas Neumann, and Luc Van Hijfte. "Fragment-Based Drug Discovery." In Small Molecule Medicinal Chemistry. John Wiley & Sons, Inc, 2015. http://dx.doi.org/10.1002/9781118771723.ch8.

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DiMartino, Jorge. "Targeted Small Molecule Drug Discovery." In Pediatric Cancer Therapeutics Development. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-06357-2_2.

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Wells, J., M. Arkin, A. Braisted, et al. "Drug Discovery at Signaling Interfaces." In Small Molecule — Protein Interactions. Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-662-05314-0_3.

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Verdugo, Dawn E., Lars C. Pedersen, and Carolyn R. Bertozzi. "Small Molecule Inhibitors of the Sulfotransferases." In Carbohydrate-Based Drug Discovery. Wiley-VCH Verlag GmbH & Co. KGaA, 2005. http://dx.doi.org/10.1002/3527602437.ch29.

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Moreno, Inés Reynoso, and Jürg Gertsch. "Chapter 10. Small-molecule Inhibitors of Endocannabinoid Transport and Trafficking." In Drug Discovery. Royal Society of Chemistry, 2020. http://dx.doi.org/10.1039/9781839160752-00414.

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Casalena, Dominick E., Dina Wassaf, and Angela N. Koehler. "Ligand Discovery Using Small-Molecule Microarrays." In Methods in Molecular Biology. Humana Press, 2011. http://dx.doi.org/10.1007/978-1-61779-364-6_17.

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Cavasotto, Claudio N. "Chapter 8. Binding Free Energy Calculation and Scoring in Small-Molecule Docking." In Drug Discovery. Royal Society of Chemistry, 2012. http://dx.doi.org/10.1039/9781849735377-00195.

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Conference papers on the topic "Molecule discovery"

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Choudhary, Riya, Kaushal Vairagi, Samir K. Mondal, and Sachin K. Srivastava. "Bessel Beam-Instigated Two-Fold SERS Enhancement in AuNP Structures Compare to Drop Casting." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.17a_a34_6.

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Since the discovery of SERS, due to its high sensitivity, it has been widely used in various fields such as biosensing, chemical sensing, and food safety etc., [1]. In SERS, when a probe molecule is placed near a metallic nanostructure it feels a localized field generated due to localized surface plasmons (LSPs) which effectively amplifies its Raman signal. The LSPs are the collective oscillation of free electrons in metallic nanostructures [2]. For the fabrication of the SERS active substrates various methods have been introduced to arrange the metallic nanoparticles (NPs) in specific morphol
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Mangalagiu, Violeta, Dorina Amariucai-Mantu, Dumitrela Diaconu, and Vasilichia Antoci. "BENZIMIDAZOLE � PYRIDINE: A NEW TYPE OF HGHLY SENSITIVE CHEMOSENSOR FOR ZN2+." In SGEM International Multidisciplinary Scientific GeoConference. STEF92 Technology, 2024. https://doi.org/10.5593/sgem2024v/6.2/s23.01.

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Discovery of new chemosensors for M2+ cations represent a continuously and challenging issue for researcher because of their potential applications in nano and micro technologies. Among the other metals, zinc is the second most abundant transition metal ion in human body and plays a crucial role in many biological and environmental processes. In this work we present the design, synthesis and characterization of a Zn2+ chemosensors and its coordination complexes based on podants with benzimidazole - pyridine skeleton. The new chemosensor have in the same molecule a ?�reach heterocycles (benzimi
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Shiokawa, Hiroaki, Yuma Naoi, and Shohei Matsugu. "Efficient Correlated Subgraph Searches for AI-powered Drug Discovery." In Thirty-Third International Joint Conference on Artificial Intelligence {IJCAI-24}. International Joint Conferences on Artificial Intelligence Organization, 2024. http://dx.doi.org/10.24963/ijcai.2024/260.

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Correlated subgraph searches (CSSs) are essential building blocks for AI-powered drug discovery. Given a query molecule modeled as a graph, CSS finds top-k molecules correlated to the query in a database. However, the cost increases exponentially with the molecule size. Herein we present Corgi, a framework to accelerate CSS methods while ensuring top-k search accuracy. Corgi dynamically excludes unnecessary subgraphs to overcome the expensive cost without sacrificing search accuracy. Our experimental analysis confirms that Corgi has a shorter running time and improved accuracy compared to exis
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Hiroshima, Michio, and Masahiro Ueda. "Automated single-molecule imaging for drug discovery." In High-Speed Biomedical Imaging and Spectroscopy IX, edited by Keisuke Goda and Kevin K. Tsia. SPIE, 2024. http://dx.doi.org/10.1117/12.3009718.

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Barshatski, Guy, and Kira Radinsky. "Unpaired Generative Molecule-to-Molecule Translation for Lead Optimization." In KDD '21: The 27th ACM SIGKDD Conference on Knowledge Discovery and Data Mining. ACM, 2021. http://dx.doi.org/10.1145/3447548.3467120.

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Chen, Tingwei, Jianpeng Chen, and Dawei Zhou. "3D-FuM: Benchmarking 3D Molecule Learning with Functional Groups." In Thirty-Third International Joint Conference on Artificial Intelligence {IJCAI-24}. International Joint Conferences on Artificial Intelligence Organization, 2024. http://dx.doi.org/10.24963/ijcai.2024/997.

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Molecular graph representation learning plays a crucial role in various domains, such as drug discovery and chemical reaction prediction, where molecular graphs are typically depicted as 2D topological structures. However, recent insights highlight the critical role of 3D geometric information and functional groups in accurately predicting molecular properties, aspects often neglected in existing molecular graph benchmark datasets. To bridge the research gap, we introduce a comprehensive molecular learning benchmark named 3D-FUM, which incorporates both 3D geometric information and functional
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Yang, Xixi, Li Fu, Yafeng Deng, Yuansheng Liu, Dongsheng Cao, and Xiangxiang Zeng. "GPMO: Gradient Perturbation-Based Contrastive Learning for Molecule Optimization." In Thirty-Second International Joint Conference on Artificial Intelligence {IJCAI-23}. International Joint Conferences on Artificial Intelligence Organization, 2023. http://dx.doi.org/10.24963/ijcai.2023/549.

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Optimizing molecules with desired properties is a crucial step in de novo drug design. While translation-based methods have achieved initial success, they continue to face the challenge of the “exposure bias” problem. The challenge of preventing the “exposure bias” problem of molecule optimization lies in the need for both positive and negative molecules of contrastive learning. That is because generating positive molecules through data augmentation requires domain-specific knowledge, and randomly sampled negative molecules are easily distinguished from the real molecules. Hence, in this work,
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Haichen, Zhou, Jorge Gulín-González, and Chen Yunwei. "Application of Molecular Docking Technology in Drug Discovery Based on Bibliometric and Patent Analysis." In 20th International Conference on Scientometrics & Informetrics. Institute for Informatics and Automation Problems of NAS RA, 2025. https://doi.org/10.51408/issi2025_143.

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In the field of molecular modeling, molecular docking (MD) is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using scoring functions. MD is frequently used to predict the binding orientation of small molecule drugs candidates to their protein targets in order to in turn predict the affinity and activity of the small molecules. MD plays an important role in the rational design
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Kwon, Bum Chul, Simona Rabinovici-Cohen, Beldine Moturi, et al. "SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery." In Thirty-Third International Joint Conference on Artificial Intelligence {IJCAI-24}. International Joint Conferences on Artificial Intelligence Organization, 2024. http://dx.doi.org/10.24963/ijcai.2024/1015.

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Biomedical foundation models, trained on diverse sources of small molecule data, hold great potential for accelerating drug discovery. However, their complex nature often presents a barrier for researchers seeking scientific insights and drug candidate generation. SPARK addresses this challenge by providing a user-friendly, web-based interface that empowers researchers to leverage these powerful models in their scientific workflows. Through SPARK, users can specify target proteins and desired molecule properties, adjust pre-trained models for tailored inferences, generate lists of potential dr
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Namanja, Andrew T., Ralf Buettner, Richard Jove, and Yuan Chen. "Abstract 1636: NMR discovery and molecular-basis of small molecule inhibitors of STAT3." In Proceedings: AACR Annual Meeting 2014; April 5-9, 2014; San Diego, CA. American Association for Cancer Research, 2014. http://dx.doi.org/10.1158/1538-7445.am2014-1636.

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Reports on the topic "Molecule discovery"

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Weng, Shaomeng. Structure-Based Approach for Discovery of Small Molecule Inhibitors Targeted at AKT. Defense Technical Information Center, 2006. http://dx.doi.org/10.21236/ada466577.

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Allen, J. Annual report: Applying the ATOM drug discovery platform to small-molecule antivirals. Office of Scientific and Technical Information (OSTI), 2022. http://dx.doi.org/10.2172/1874551.

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Wang, Shaomeng. Structure-Based Approach for Discovery of Small Molecule Inhibitors Targeted at Bcl-2. Defense Technical Information Center, 2006. http://dx.doi.org/10.21236/ada450680.

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Wang, Shaomeng. Structure-Based Approach for Discovery of Small Molecule Inhibitors Targeted at Bcl-2. Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada411478.

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Wang, Shaomeng. Structure-Based Approach for Discovery of Small Molecule Inhibitors Targeted at Bcl-2. Defense Technical Information Center, 2003. http://dx.doi.org/10.21236/ada421629.

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Lu, Yipin. Discovery and Test of Small Molecule Inhibitions of XIAP as Potential Novel Therapy for the Treatment of Breast Cancer. Defense Technical Information Center, 2005. http://dx.doi.org/10.21236/ada435631.

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Alwagdani, Abdullah. Review Of mPGES-1 Inhibitors Based On The Benzoxazole And Its Isostere Scaffold For The Treatment Of Inflammatory Diseases. University of Tennessee Health Science Center, 2024. http://dx.doi.org/10.21007/com.lsp.2024.0021.

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The vital role of the prostanoid pathway in inflammation, pain, cancer, Alzheimer’s and many other diseases has attracted the drug discovery community to discover targets for therapeutic development. Although existing non-steroidal anti-inflammatory drugs (NSAIDs) inhibiting cyclooxygenases (COX) are widely used, the side effects of these NSAIDs limit the ling time medication. Microsomal prostaglandin E synthase-1 (mPGES-1) is an attractive target that is overexpressed during inflammations, and it could be a safe alternative to NSAIDs for treating inflammatory diseases.Since the discovery of m
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Furche, Filipp, Shane M. Parker, Mikko J. Muuronen, and Saswata Roy. Non-Adiabatic Molecular Dynamics Methods for Materials Discovery. Office of Scientific and Technical Information (OSTI), 2017. http://dx.doi.org/10.2172/1351540.

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Varikoti, Rohith, Katherine Schultz, Mowei Zhou, et al. Machine Learning-driven Molecular Design for Therapeutic Discovery. Office of Scientific and Technical Information (OSTI), 2022. http://dx.doi.org/10.2172/1987874.

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Varikoti, Rohith, Chathuri Jeewanthi Kombala Nanayakkara Thambiliya, Stephanie Thibert, et al. Automated AI-driven Molecular Design for Therapeutic Discovery. Office of Scientific and Technical Information (OSTI), 2024. http://dx.doi.org/10.2172/2462814.

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