Relevant bibliographies by topics / Computational chemistry|Pharmacology

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

Academic literature on the topic 'Computational chemistry|Pharmacology'

Author: Grafiati
Published: 9 July 2021
Last updated: 29 July 2025

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Journal articles on the topic "Computational chemistry|Pharmacology"

1

Gilson, Michael K., Tiqing Liu, Michael Baitaluk, George Nicola, Linda Hwang, and Jenny Chong. "BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology." Nucleic Acids Research 44, no. D1 (2015): D1045—D1053. http://dx.doi.org/10.1093/nar/gkv1072.

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Kunduracioglu, Ahmet. "A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine." Applied Sciences 13, no. 16 (2023): 9219. http://dx.doi.org/10.3390/app13169219.

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This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine, which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule, such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan’14. Both HF and DFT methods were used with different basis sets for the calculations. The results calculated by the software were compared to experimental results from the literature. Both computational and experimental results
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Alsantali, Reem I., Abdulaziz M. Almohyawi, Manzoor A. Rather, et al. "From silico to benchtop: cosmosiin as a PD-1/PDL-1 immune checkpoint inhibitor revealed through DFT, network pharmacology analysis, and molecular docking integrated experimental verification." RSC Advances 15, no. 28 (2025): 22285–310. https://doi.org/10.1039/d5ra03831f.

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This study investigated the anti-PD-1/PD-L1 inhibition potential of the flavonoid cosmosiin against breast cancer (BC) using computational chemistry, network pharmacology, bioinformatics, and validated by experimental assays.
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Dahdouh, Elias, Lisa Allander, Linda Falgenhauer, et al. "Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network." International Journal of Molecular Sciences 23, no. 17 (2022): 9746. http://dx.doi.org/10.3390/ijms23179746.

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The EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary sciences, environmental sciences, and epidemiology. The main question to be answered by the EPIC alliance is the following: “What is the best approach for data mining on carbapenemase inhibitors and how to translate this data into experiments?” From this forum, we propose that the scientific community thin
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Sayed, Mostafa, Ahmed M. Sayed, Ahmed A. El-Rashedy, et al. "Anti-inflammatory Activity and Computational Biology Study of Indole/Pyrimidine Hybrids." Current Organic Chemistry 28, no. 1 (2024): 56–64. http://dx.doi.org/10.2174/0113852728289430231227042754.

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Abstract: This research paper embarks on an interdisciplinary exploration encompassing synthetic chemistry, pharmacology, and computational biology. The development of novel anti-inflammatory agents is an imperative endeavor within pharmaceutical research. Pyrimidines and thienopyrimidines are class of heterocyclic compounds that have gained prominence for their diverse pharmacological properties, including potential anti-inflammatory effects. When augmented with an indole moiety, these compounds exhibit structural diversity that can profoundly influence their biological activities. The integr
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Lukaschuk, Tatyana. "Features of teaching analytical chemistry to pharmaceutical students." Journal of Pedagogical Studies 9, no. 1 (2024): 150–56. http://dx.doi.org/10.12737/2500-3305-2024-9-1-150-156.

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The article reveals some features of teaching analytical chemistry as one of the main subjects for training future pharmacists. It is shown that the course of analytical chemistry forms the basic practical skills necessary in subsequent professional activity. The difficulties of teaching analytical chemistry associated with time constraints and a large volume of material that is submitted for consideration at the lecture are noted. This requires a very clear structure and sequence from the teacher, as well as multimedia accompaniment, which contributes to a better perception of the material pr
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Pannequin, Anaïs, Erik Laurini, Laurent Giordano, Alain Muselli, Sabrina Pricl, and Aura Tintaru. "Caution: Chemical Instability of Natural Biomolecules During Routine Analysis." Molecules 25, no. 14 (2020): 3292. http://dx.doi.org/10.3390/molecules25143292.

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Natural products (NPs) constitute a significant source of active biomolecules widely used in medicine, pharmacology and cosmetics. However, NPs structural characterization has the drawback of their chemical instability during the extraction steps and their likely transformation during the analytical protocol. In particular, tamariscol and conocephalenol are two compounds largely used in the cosmetic industry for their odorant properties. Thus, in the present study, we focused on the evolution of these two metabolites (extracted from Frullania tamarisci and Conocephalum conicum, respectively),
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Murata, Shizuaki, and Sudhir S. Landge. "A Computational Study on Stabilities of Dihydropterins." HETEROCYCLES 68, no. 8 (2006): 1705. http://dx.doi.org/10.3987/com-06-10777.

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Xue, Weiwei, Tingting Fu, Guoxun Zheng, et al. "Recent Advances and Challenges of the Drugs Acting on Monoamine Transporters." Current Medicinal Chemistry 27, no. 23 (2020): 3830–76. http://dx.doi.org/10.2174/0929867325666181009123218.

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Background: The human Monoamine Transporters (hMATs), primarily including hSERT, hNET and hDAT, are important targets for the treatment of depression and other behavioral disorders with more than the availability of 30 approved drugs. Objective: This paper is to review the recent progress in the binding mode and inhibitory mechanism of hMATs inhibitors with the central or allosteric binding sites, for the benefit of future hMATs inhibitor design and discovery. The Structure-Activity Relationship (SAR) and the selectivity for hit/lead compounds to hMATs that are evaluated by in vitro and in viv
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Loschen, Christoph, and Andreas Klamt. "Computational Screening of Drug Solvates." Pharmaceutical Research 33, no. 11 (2016): 2794–804. http://dx.doi.org/10.1007/s11095-016-2005-2.

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Dissertations / Theses on the topic "Computational chemistry|Pharmacology"

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Keathley, Russell Hudson. "Exploring Structure and Function Relationships of the Solute Carrier Protein Family in Disease." Thesis, Icahn School of Medicine at Mount Sinai, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10931576.

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<p> The solute carrier family (&ldquo;SLC&rdquo;) is a diverse group of membrane transporter proteins expressed ubiquitously throughout the human body. SLC members have been heavily implicated in Mendelian disease, and play an active role in the pathogenesis of many cancers. Further, several members of the SLC family have ligands and/or precise functions that have yet to be elucidated. As such, examining the structure and function relationships of this family can have significant implication in the study and drug design of serious disease. We explored these structure and function relationships
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Baird, P. D. "Computational aids to the structural analysis of molecules of interest to the medicinal chemist." Thesis, University of Oxford, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.386785.

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Lukac, I. "The development and assessment of computational approaches to the thermodynamics and kinetics of binding." Thesis, Liverpool John Moores University, 2017. http://researchonline.ljmu.ac.uk/5502/.

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Molecular recognition refers to the interaction between two or more molecules through complementary noncovalent bonding, for example, via hydrogen bonding, electrostatic interactions, van der Waals forces or hydrophobic forces. Molecular recognition plays an important role in biology and mediates interactions between receptors and ligands, antigens and antibodies, nucleic acids and proteins, proteins and proteins, enzymes and substrates, and nucleic acids with each other. Many cellular processes are governed by a group of proteins acting in a coordinated manner; such complicated mechanisms are
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Miller, Chad J. "Characterization of Novel Aldose Reductase Inhibitors and Their Binding Modes Using Spectroscopic and Computational Methods." Youngstown State University / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1287933902.

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Santiago, Daniel Navarrete. "Use and Development of Computational Tools in Drug Discovery: From Small Molecules to Cyclic Peptides." Scholar Commons, 2012. http://scholarcommons.usf.edu/etd/4398.

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The scope of this work focuses on computationally modeling compounds with protein structures. While the impetus of drug discovery is the innovation of new therapeutic molecules, it also involves distinguishing molecules that would not be an effective drug. This can be achieved by inventing new tools or by refining old tools. Virtual screening (VS, also called docking), the computational modeling of a molecule in a receptor structure, is a staple in predicting a molecule's affinity for an intended target. In our Virtual Target Screening system (also called inverse-docking), VS is used to fin
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Kondepudi, Karthik Chalam. "Computational prediction of enhanced solubility of poorly aqueous soluble drugs prepared by hot melt method." Scholarly Commons, 2015. https://scholarlycommons.pacific.edu/uop_etds/267.

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Solubility is the concentration of a solute in a saturated solution at a given temperature and pressure. Solubility of a drug in aqueous media is a pre-requisite to achieve desired concentration of a drug in the systemic circulation. Low aqueous solubility is a major problem encountered with formulation development of recently designed new chemical entities. Solubility of poorly soluble drugs is enhanced by physical and chemical modifications of drug. Shake flask method is the most commonly used experimental method to determine solubility. However, this method has several limitations. A single
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Tian, Zhenjiao. "Oxidation and Reduction Process for Polycyclic Aromatic Hydrocarbons and Nitrated Polycyclic Aromatic Hydrocarbons." The Ohio State University, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=osu1228333650.

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Batoon, Patrick Henry M. "Thermochemical differences in lysine and lysine-homolog containing oligopeptides: Determination of basicity and gas-phase structure through mass spectrometry, infrared spectroscopy, and computational chemistry." Scholarly Commons, 2016. https://scholarlycommons.pacific.edu/uop_etds/127.

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The data presented in this thesis is a comprehensive study on the nature of peptide structure and how subtle and systematic changes in sequence and sidechain affect the basicity, ion stability, and conformation of a peptide. The peptides characterized were acetylated polyalanine di-, tri-, and tetra- peptides containing a proton-accepting probe: lysine and or the non-proteinogenic lysine-homologs: ornithine, 2,4-diaminobutyric acid, and 2,3-diaminopropionic acid. Peptides were studied in isomeric pairs for which the basic amino acid was placed closest to the N-terminus or the C-terminus of eac
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García, Serna Ricard. "Biochemoinformatics: integrative computational tools at the interface between chemistry and biology." Doctoral thesis, Universitat Pompeu Fabra, 2010. http://hdl.handle.net/10803/7225.

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The work on this thesis has focused on the development of integrated databases and visualization tools for three related areas of biomedical sciences involved in the drug discovery process. An annotated chemical library including drugs and other bioactive compounds with reported affinities over protein targets has been extended and optimized for its use in different knowledge based analysis and virtual profiling methodologies. A second database relating drugs with their side effects has also been developed in preparation for future studies. At the same time, two web based visualization archite
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Books on the topic "Computational chemistry|Pharmacology"

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Patrick, Bultinck, ed. Computational medicinal chemistry for drug discovery. Marcel Dekker, 2003.

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Prokop, Aleš. Systems Biology in Biotech & Pharma: A Changing Paradigm. Springer Netherlands, 2012.

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Darryl, León, and Markel Scott, eds. In silico technologies in drug target identification and validation. CRC Press, 2006.

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J, Naidoo Kevin, and Royal Society of Chemistry (Great Britain), eds. Modelling molecular structure and reactivity in biological systems. Royal Society of Chemistry, 2006.

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1965-, Alvarez Juan, and Shoichet Brian 1963-, eds. Virtual screening in drug discovery. Taylor & Francis, 2005.

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6

Zaheer Ul-Haq and Angela K. Wilson, eds. Frontiers in Computational Chemistry: Volume 6. BENTHAM SCIENCE PUBLISHERS, 2022. http://dx.doi.org/10.2174/97898150368481220601.

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Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The sixth volume of this series features these six different perspectives on the application of computational chemistry in rationa
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Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment. Elsevier Science & Technology Books, 2015.

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Markel, Scott, and Darryl Leon. In Silico Technologies in Drug Target Identification and Validation. Taylor & Francis Group, 2006.

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In silico technologies in drug target identification and validation. CRC/Taylor & Francis, 2006.

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Markel, Scott, and Darryl Leon. In Silico Technologies in Drug Target Identification and Validation. Taylor & Francis Group, 2006.

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Book chapters on the topic "Computational chemistry|Pharmacology"

1

Wilson, Stephen. "Computational Pharmacology." In Chemistry by Computer. Springer US, 1986. http://dx.doi.org/10.1007/978-1-4613-2137-8_9.

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Hibert, M. F., S. Trumpp-Kallmeyer, and J. Hoflack. "Receptor-Ligand Interactions in Pharmacology and Drug Design." In Computational Approaches in Supramolecular Chemistry. Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-1058-7_10.

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"Computational techniques and approaches." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00018-7.

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He, Zhonglin, Guosong Jiang, Syed Waqas Ali Shah, Muhammad Shahab, and Muhammad Ishfaq. "Introduction to computational methods in medicinal chemistry, pharmacology, and toxicology." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00015-1.

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Ishfaq, Muhammad, Syed Waqas Ali Shah, Sihong Li, Akhunzada Bilawal, Zahir Shah, and Muhammad Shahab. "QSAR and pharmacophore modeling in computational drug design." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00011-4.

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Shah, Syed Waqas Ali, and Muhammad Ishfaq. "Big data in computational medicinal chemistry, pharmacology and toxicology: Challenges and opportunities." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00014-x.

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"Future perspectives on new technologies in medicinal chemistry, pharmacology and toxicology." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00020-5.

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Li, Sihong, and Muhammad Ishfaq. "Exploring databases supporting computational pharmacology and toxicology techniques: An overview." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00009-6.

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Bao, Jiaxin, Yuxin Bao, and Muhammad Ishfaq. "Development of next-generation tools for advancing computational pharmacology and toxicology." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00004-7.

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"Computer applications in medicinal chemistry, pharmacology and toxicology: Pharmaceutical, industrial, and clinical settings." In Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology. Elsevier, 2025. https://doi.org/10.1016/b978-0-443-33024-7.00019-9.

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Conference papers on the topic "Computational chemistry|Pharmacology"

1

Ungur, Nicon, Aurelian Gulea, and Tatiana Erhan. "Synthesis and study of the same hydrazincarbothioamides as privilege pharmacophores in pharmacology." In Scientific seminar with international participation "New frontiers in natural product chemistry". Institute of Chemistry, Republic of Moldova, 2023. http://dx.doi.org/10.19261/nfnpc.2023.ab05.

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Hydrazinecarbothioamides represent a privileged class of pharmacophores in pharmacology, thanks to an impressive number of derivatives that exhibit outstanding antimicrobial, anticancer and antifungal properties [1]. The presence of electron donor atoms such as N(nitrogen) and S(sulfur) substantially widen the spectrum of use. In the framework of theoretical studies on the structure of biologically active compounds with valuable properties were highlighted following common structural elements such as substitution of a hydrogen atom from the nitrogen atom (N) with the benzene ring, the introduc
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