Relevant bibliographies by topics / Pharmacophore modelling

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters

Academic literature on the topic 'Pharmacophore modelling'

Author: Grafiati
Published: 4 June 2021
Last updated: 26 July 2025

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Journal articles on the topic "Pharmacophore modelling"

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Kaur, Paramjit, Vikas Sharma, and Vipin Kumar. "Pharmacophore Modelling and 3D-QSAR Studies on -Phenylpyrazinones as Corticotropin-Releasing Factor 1 Receptor Antagonists." International Journal of Medicinal Chemistry 2012 (May 31, 2012): 1–13. http://dx.doi.org/10.1155/2012/452325.

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Pharmacophore modelling-based virtual screening of compound is a ligand-based approach and is useful when the 3D structure of target is not available but a few known active compounds are known. Pharmacophore mapping studies were undertaken for a set of 50 N3-phenylpyrazinones possessing Corticotropin-releasing Factor 1 (CRF 1) antagonistic activity. Six point pharmacophores with two hydrogen bond acceptors, one hydrogen bond donor, two hydrophobic regions, and one aromatic ring as pharmacophoric features were developed. Amongst them the pharmacophore hypothesis AADHHR.47 yielded a statisticall
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Al-Sha'er, Mahmoud A., Rua'a A. Al-Aqtash та Mutasem O. Taha. "Discovery of New Phosphoinositide 3-kinase Delta (PI3Kδ) Inhibitors via Virtual Screening using Crystallography-derived Pharmacophore Modelling and QSAR Analysis". Medicinal Chemistry 15, № 6 (2019): 588–601. http://dx.doi.org/10.2174/1573406415666190222125333.

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<P>Background: PI3Kδ is predominantly expressed in hematopoietic cells and participates in the activation of leukocytes. PI3Kδ inhibition is a promising approach for treating inflammatory diseases and leukocyte malignancies. Accordingly, we decided to model PI3Kδ binding. </P><P> Methods: Seventeen PI3Kδ crystallographic complexes were used to extract 94 pharmacophore models. QSAR modelling was subsequently used to select the superior pharmacophore(s) that best explain bioactivity variation within a list of 79 diverse inhibitors (i.e., upon
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Singh, Avineesh, and Harish Rajak. "STRUCTURAL EXPLORATION AND PHARMACOPHORIC INVESTIGATION OF PYRAZOLE BASED ANALOGS AS NOVEL HISTONE DEACETYLASE 1 INHIBITOR USING COMBINATORIAL STUDIES." International Journal of Pharmacy and Pharmaceutical Sciences 10, no. 3 (2018): 90. http://dx.doi.org/10.22159/ijpps.2018v10i3.22735.

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Objective: Histone deacetylase inhibitors (HDACi) have four essential pharmacophores as cap group, connecting unit, a linker moiety and zinc binding group for their anticancer and histone deacetylase (HDAC) inhibition activity. On the basis of this fact, the objective of this research was to evaluate the exact role of pyrazole nucleus as connecting unit and its role in the development of newer HDACi.Methods: Ligand and structure-based computer-aided drug design strategies such as pharmacophore and atom based 3D QSAR modelling, molecular docking and energetic based pharmacophore mapping have be
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Langer, Thierry, and Rémy D. Hoffmann. "Pharmacophore modelling: applications in drug discovery." Expert Opinion on Drug Discovery 1, no. 3 (2006): 261–67. http://dx.doi.org/10.1517/17460441.1.3.261.

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Klenina, Olena. "In Silico Exploration of Molecular Mechanisms for Inhibiting Inflammatory Responses by 3Н-Thiazolo[4,5-b]pyridin-2-one Derivatives". Acta Chimica Slovenica 71, № 2 (2024): 264–87. http://dx.doi.org/10.17344/acsi.2024.8726.

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Combined in silico strategy for molecular mechanisms exploration of a series 3H-thiazolo[4,5-b]pyridin-2-ones exhibiting strong anti-exudative action through QSAR analysis, molecular docking and pharmacophore modelling is reported. GA-ML technique was used for QSAR models generation with 2D autocorrelation descriptors. One- and two-parameter regressions revealed that certain structural patterns or heteroatoms contribute mutually to the anti-exudative activity potentiation. Possible action mechanisms were discovered through flexible docking simulations with cyclooxygenase pathway enzymes (COX-1
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Witkowska, Ewa, Magda Godlewska, Jowita Osiejuk, et al. "Bifunctional Opioid/Melanocortin Peptidomimetics for Use in Neuropathic Pain: Variation in the Type and Length of the Linker Connecting the Two Pharmacophores." International Journal of Molecular Sciences 23, no. 2 (2022): 674. http://dx.doi.org/10.3390/ijms23020674.

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Based on the mechanism of neuropathic pain induction, a new type of bifunctional hybrid peptidomimetics was obtained for potential use in this type of pain. Hybrids consist of two types of pharmacophores that are connected by different types of linkers. The first pharmacophore is an opioid agonist, and the second pharmacophore is an antagonist of the pronociceptive system, i.e., an antagonist of the melanocortin-4 receptor. The results of tests in acute and neuropathic pain models of the obtained compounds have shown that the type of linker used to connect pharmacophores had an effect on antin
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Yunusa, Abdulmajeed, and Albashir Tahir. "A search for FDA approved drugs with multiple antiemetic targets: A computational-based drug repositioning study." Sokoto Journal of Medical Laboratory Science 10, no. 1 (2025): 210–18. https://doi.org/10.4314/sokjmls.v10i1.23.

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Emesis is a complex physiological response posing significant challenges in managing medical conditions such as gastroparesis, chemotherapy-induced nausea and vomiting (CINV), and post-operative nausea and vomiting (PONV). Antiemetic drugs are readily available; however, poor responses and adverse effects are still common, leading to non-compliance and exacerbation of existing health problems, thus underscoring the need for improved and innovative treatment strategies. This study aims to evaluate the potential of some selected FDA-approved drugs as multi-target antiemetic agents by assessing t
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Faya Castillo, Juan Enrique, Richard Junior Zapata Dongo, Paolo Alberto Wong Chero, and Stefany Fiorella Infante Varillas. "Mitoxantrone and abacavir: An ALK protein-targeted in silico proposal for the treatment of non-small cell lung cancer." PLOS ONE 19, no. 2 (2024): e0295966. http://dx.doi.org/10.1371/journal.pone.0295966.

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Non-small cell lung cancer (NSCLC) is a type of lung cancer associated with translocation of the EML4 and ALK genes on the short arm of chromosome 2. This leads to the development of an aberrant protein kinase with a deregulated catalytic domain, the cdALK+. Currently, different ALK inhibitors (iALKs) have been proposed to treat ALK+ NSCLC patients. However, the recent resistance to iALKs stimulates the exploration of new iALKs for NSCLC. Here, we describe an in silico approach to finding FDA-approved drugs that can be used by pharmacological repositioning as iALK. We used homology modelling t
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Neale, Diana S., Philip E. Thompson, Paul J. White, David K. Chalmers, Elizabeth Yuriev, and David T. Manallack. "Binding Mode Prediction of PDE4 Inhibitors: A Comparison of Modelling Methods." Australian Journal of Chemistry 63, no. 3 (2010): 396. http://dx.doi.org/10.1071/ch09463.

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Molecular modelling is widely used in support of medicinal chemistry programs, with several theoretical approaches used in attempts to expedite drug discovery. In this study, three methods – molecular docking (Glide), shape similarity (ROCS), and pharmacophore modelling (Phase) – were evaluated for their ability to reproduce experimentally determined binding modes of 25 PDE4 inhibitors, identified by X-ray crystallography. Molecular docking was able to provide a good approximation (RMSD less than 2 Å) in 59% of cases, when considering the top binding pose. The pairwise comparisons, using molec
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Arba, Muhammad, and Jasriati Jasriati. "Structure-based Pharmacophore Modelling for identifying VEGFR2 Inhibitor." Research Journal of Pharmacy and Technology 13, no. 7 (2020): 3129. http://dx.doi.org/10.5958/0974-360x.2020.00553.3.

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Dissertations / Theses on the topic "Pharmacophore modelling"

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Wong, Carmen Ka-Wing. "Unlocking mechanisms implicated in drug-induced bizarre idiosyncratic behaviours - learning from people and molecules." Thesis, The University of Sydney, 2016. http://hdl.handle.net/2123/16263.

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Zolpidem, an imidazopyridine hypnotic, which acts on GABA‐A receptors has been associated with the development of a number of disturbing neuropsychiatric adverse drug reactions (ADRs) including parasomnias, amnesia and hallucinations. Although other non-hypnotic medications are also implicated in the induction of such adverse events; the mechanism behind these ADRs remains elusive and have been postulated to arise from off-target receptor or pathway activation resulting in the disruption and dysregulation of keyneurotransmitters including GABA, acetylcholine, noradrenaline and dopamine. Using
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Afzelius, Lovisa. "Computational Modelling of Structures and Ligands of CYP2C9." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ-bibl. [distributör], 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4016.

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Berry, Michael. "Massively-Parallel Computational Identification of Novel Broad Spectrum Antivirals to Combat Coronavirus Infection." University of the Western Cape, 2015. http://hdl.handle.net/11394/8321.

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Philosophiae Doctor - PhD<br>Given the significant disease burden caused by human coronaviruses, the discovery of an effective antiviral strategy is paramount, however there is still no effective therapy to combat infection. This thesis details the in silica exploration of ligand libraries to identify candidate lead compounds that, based on multiple criteria, have a high probability of inhibiting the 3 chymotrypsin-like protease (3CUro) of human coronaviruses. Atomistic models of the 3CUro were obtained from the Protein Data Bank or theoretical models were successfully generated by homology m
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Shahani, Vijay Mohan. "An Exploration into the Molecular Recognition of Signal Transducer and Activator of Transcription 3 Protein Using Rationally Designed Small Molecule Binders." Thesis, 2013. http://hdl.handle.net/1807/43719.

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Signal transducer and activator of transcription 3 (STAT3) is a cancer-driving proto-oncoprotein that represents a novel target for the development of chemotherapeutics. In this study, the functional requirements to furnish a potent STAT3 inhibitor was investigated. First, a series of peptidomimetic inhibitors were rationally designed from lead parent peptides. Prepared peptidomimetics overcame the limitations normally associated with peptide agents and displayed improved activity in biophysical evaluations. Notably, lead peptidomimetic agents possessed micromolar cellular activity which was u
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Book chapters on the topic "Pharmacophore modelling"

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Karthikeyan, Muthukumarasamy, and Renu Vyas. "Docking and Pharmacophore Modelling for Virtual Screening." In Practical Chemoinformatics. Springer India, 2014. http://dx.doi.org/10.1007/978-81-322-1780-0_4.

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Hübel, Stefan. "Topological pharmacophore evaluation by interactive approach: A case study." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_99.

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Feuilleaubois, Eric, Véronique Fabart, and Jean-Pierre Doucet. "Application of neural networks to the 3D-pharmacophore search problem." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_96.

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Langer, Thierry, and Camille-Georges Wermuth. "Prolyl-endopeptidase inhibitors: Pharmacophore characterization via conformational analysis and pattern recognition." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_105.

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Kaushik, Aman Chandra, Ajay Kumar, Shiv Bharadwaj, Ravi Chaudhary, and Shakti Sahi. "Three-Dimensional (3D) Pharmacophore Modelling-Based Drug Designing by Computational Technique." In Bioinformatics Techniques for Drug Discovery. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-75732-2_4.

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Choudhury, Chinmayee, and G. Narahari Sastry. "Pharmacophore Modelling and Screening: Concepts, Recent Developments and Applications in Rational Drug Design." In Challenges and Advances in Computational Chemistry and Physics. Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-05282-9_2.

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Carroll, F. I., P. Abraham, A. H. Lewin, J. W. Boja, and M. J. Kuhar. "Pharmacophore development of (−)-cocaine analogs for the dopamine, serotonin, and norepinephrine uptake sites using a QSAR and CoMFA approach." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_144.

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Saddala, Madhu Sudhana, and A. Usha Rani. "Homology Modelling, Structure-Based Pharmacophore Modelling, High-Throughput Virtual Screening and Docking Studies of L-Type Calcium Channel for Cadmium Toxicity." In Translational Bioinformatics and Its Application. Springer Netherlands, 2017. http://dx.doi.org/10.1007/978-94-024-1045-7_7.

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Sarkar, Indrani, Sanjay Goswami, and Paushali Majumder. "To Explore Compounds as Tuberculosis Inhibitors—A Combination of Pharmacophore Modelling, Virtual Screening and Molecular Docking Studies." In Computational Advancement in Communication Circuits and Systems. Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-8687-9_33.

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Nasution, Mochammad Arfin Fardiansyah, Ahmad Husein Alkaff, Ilmi Fadhilah Rizki, Ridla Bakri, and Usman Sumo Friend Tambunan. "Pharmacophore Modelling, Virtual Screening, and Molecular Docking Simulations of Natural Product Compounds as Potential Inhibitors of Ebola Virus Nucleoprotein." In Computational Intelligence Methods for Bioinformatics and Biostatistics. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-34585-3_15.

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