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Relevant bibliographies by topics / Pharmacophore mapping

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Academic literature on the topic 'Pharmacophore mapping'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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Journal articles on the topic "Pharmacophore mapping"

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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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Mortier, Jérémie, Pratik Dhakal, and Andrea Volkamer. "Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces." Molecules 23, no. 8 (2018): 1959. http://dx.doi.org/10.3390/molecules23081959.

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Pharmacophore models are an accurate and minimal tridimensional abstraction of intermolecular interactions between chemical structures, usually derived from a group of molecules or from a ligand-target complex. Only a limited amount of solutions exists to model comprehensive pharmacophores using the information of a particular target structure without knowledge of any binding ligand. In this work, an automated and customable tool for truly target-focused (T²F) pharmacophore modeling is introduced. Key molecular interaction fields of a macromolecular structure are calculated using the AutoGRID

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Vaddavalli, Radha, Bagyanaryana Gaddam, and Pradeep Kumar Maddikara. "Discovery of Novel Inhibitors Against Resistant Streptococcus pneumoniae MurF Enzyme using Phamracophore Modeling and QSAR Analysis." International Journal of Drug Design and Discovery 2, no. 1 (2024): 403–12. https://doi.org/10.37285/ijddd.2.1.7.

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Main aim of the current study was to discover novel inhibitors against Streptococcus pneumoniae MurF enzyme using analogue based drug design. Pharmacophore mapping and 3D-QSAR analysis was performed on some previously synthesized and evaluated sulfonamide derivatives which are known to be potent inhibitors of penicillin resistant Streptococcus pneumoniae MurF receptor. 3D-QSAR study based on the principle of alignment of pharmacophoric features was performed on the same set of inhibitors using the PHASE module of Schrodinger suite. A five point pharmacophore, ADHRR, with one hydrogen bond acce

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Patel, Vijay K., and Harish Rajak. "Development of Structure Activity Correlation Model on Aroylindole Derivatives as Anticancer Agents." Letters in Drug Design & Discovery 15, no. 2 (2018): 143–53. http://dx.doi.org/10.2174/1570180814666170823161751.

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Background: Aroylindole derivatives, the structural analogs of Combretastatin A-4 has been found to possess potent growth inhibitory activity on several cancer cell lines due to its excellent antitumor and antivascular activities. The aim of present research work is to identify lead and establish structure activity correlation of trimethoxyaroylindole derivatives, using integrated ligand and structure based computational approaches. Materials and Methods: A correlation between structure and biological activity was established using computational approaches i.e., structure activity correlation

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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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Li, Rui-Juan, Ya-Li Wang, Qing-He Wang, Jian Wang, and Mao-Sheng Cheng. "In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches." Computational and Mathematical Methods in Medicine 2015 (2015): 1–11. http://dx.doi.org/10.1155/2015/418767.

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Inosine 5′-monophosphate dehydrogenase (IMPDH) is one of the crucial enzymes in thede novobiosynthesis of guanosine nucleotides. It has served as an attractive target in immunosuppressive, anticancer, antiviral, and antiparasitic therapeutic strategies. In this study, pharmacophore mapping and molecular docking approaches were employed to discover novel Homo sapiens IMPDH (hIMPDH) inhibitors. The Güner-Henry (GH) scoring method was used to evaluate the quality of generated pharmacophore hypotheses. One of the generated pharmacophore hypotheses was found to possess a GH score of 0.67. Ten poten

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Gajjar, Krishna A., and Anuradha K. Gajjar. "Combiphore (Structure and Ligand Based Pharmacophore) - Approach for the Design of GPR40 Modulators in the Management of Diabetes." Current Drug Discovery Technologies 17, no. 2 (2020): 233–47. http://dx.doi.org/10.2174/1570163815666181008165822.

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Background: Pharmacophore mapping and molecular docking can be synergistically integrated to improve the drug design and discovery process. A rational strategy, combiphore approach, derived from the combined study of Structure and Ligand based pharmacophore has been described to identify novel GPR40 modulators. Methods: DISCOtech module from Discovery studio was used for the generation of the Structure and Ligand based pharmacophore models which gave hydrophobic aromatic, ring aromatic and negative ionizable as essential pharmacophoric features. The generated models were validated by screening

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Polanski, Jaroslaw. "Self-organizing neural networks for pharmacophore mapping." Advanced Drug Delivery Reviews 55, no. 9 (2003): 1149–62. http://dx.doi.org/10.1016/s0169-409x(03)00116-9.

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Yang, Qian, Lupei Du, Keng-Chang Tsai, Xiaojian Wang, Minyong Li, and Qidong You. "Pharmacophore Mapping for Kv1.5 Potassium Channel Blockers." QSAR & Combinatorial Science 28, no. 1 (2008): 59–71. http://dx.doi.org/10.1002/qsar.200810050.

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Smriti, Khanna, Sundriyal Sandeep та V. Bharatam Prasad. "Pharmacophore mapping and virtual screening for the identification of new PPARγ agonists". Journal of Indian Chemical Society Vol. 97, Aug 2020 (2020): 1191–97. https://doi.org/10.5281/zenodo.5656159.

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Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S. A. S. Nagar-160 062, Punjab, India Department of Pharmacy, Birla Institute of Technology and Science-Pilani (BITS), Pilani Campus, Vidya Vihar, Pilani-333 031, Rajasthan, India <em>E-mail</em>: pvbharatam@niper.ac.in <em>Manuscript received online 07 July 2020, accepted 20 July 2020</em> Pharmacophore mapping using a DISCO-based method and virtual screening using molecular docking was employed to identify new leads as anti-hyperglycemic agents for the target PPAR<sub>&upsih;</s

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Book chapters on the topic "Pharmacophore mapping"

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de Oliveira, Matheus Gabriel, Waléria Ramos Nogueira de Souza, Ricardo Pereira Rodrigues, Daniel F. Kawano, Leonardo Luiz Borges, and Vinicius Barreto da Silva. "Pharmacophore Mapping of Natural Products for Pancreatic Lipase Inhibition." In Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-31403-3_12.

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Tripathi, Ashutosh, J. Andrew Surface, and Glen E. Kellogg. "Using Active Site Mapping and Receptor-Based Pharmacophore Tools: Prelude to Docking and De Novo/Fragment-Based Ligand Design." In Methods in Molecular Biology. Humana Press, 2011. http://dx.doi.org/10.1007/978-1-61779-012-6_3.

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Pathak, Dharmraj V., Abha Vyas, Hardik G. Bhatt, and Paresh K. Patel. "Pharmacophore Mapping: An Important Tool in Modern Drug Design and Discovery." In Applied Computer-Aided Drug Design: Models and Methods. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815179934123010005.

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Computer-Aided Drug Design (CADD) has become an integral part of drug discovery and development efforts in the pharmaceutical and biotechnology industry. Since the 1980s, structure-based design technology has evolved, and today, these techniques are being widely employed and credited for the discovery and design of most of the recent drug products in the market. Pharmacophore-based drug design provides fundamental approach strategies for both structure-based and ligand-based pharmacophore approaches. The different programs and methodologies enable the implementation of more accurate and sophis

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Martin, Y. C. "Applications of Pharmacophore Mapping☆." In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2014. http://dx.doi.org/10.1016/b978-0-12-409547-2.11305-8.

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Höltje, Hans-Dieter. "PHARMACOPHORE IDENTIFICATION AND RECEPTOR MAPPING." In The Practice of Medicinal Chemistry. Elsevier, 2003. http://dx.doi.org/10.1016/b978-012744481-9/50028-3.

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Shanmugarajan, Dhivya, Lakshmi Jayasri Akkiraju, Subhamay Panda, and Subhajit Hazra. "Pharmacophore mapping and modeling approaches for drug development." In Computational Approaches for Novel Therapeutic and Diagnostic Designing to Mitigate SARS-CoV2 Infection. Elsevier, 2022. http://dx.doi.org/10.1016/b978-0-323-91172-6.00023-6.

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KAMINSKI, JAMES J. "QSAR AND PHARMACOPHORE MAPPING STRATEGIES IN NOVEL ANTICANCER DRUG DISCOVERY." In Novel Anticancer Agents. Elsevier, 2006. http://dx.doi.org/10.1016/b978-012088561-9/50005-3.

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"Chapter 13 Pharmacophore mapping in computer-aided drug designing (CADD)." In Computer-Aided Drug Design. De Gruyter, 2024. http://dx.doi.org/10.1515/9783111434858-013.

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Kontogiorgis, Christos A., Paraskevi Papaioannou, and Dimitra J. Hadjipavlou-Litina. "Matrix Metalloproteinase Inhibitors: A Review on Pharmacophore Mapping and (Q)SARs Results." In Frontiers in Medicinal Chemistry - (Volume 4). BENTHAM SCIENCE PUBLISHERS, 2012. http://dx.doi.org/10.2174/978160805207310904010424.

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Jha, Tarun, Nilanajn Adhikari, Amit Kumar Halder, and Achintya Saha. "Ligand- and Structure-Based Drug Design of Non-Steroidal Aromatase Inhibitors (NSAIs) in Breast Cancer." In Oncology. IGI Global, 2017. http://dx.doi.org/10.4018/978-1-5225-0549-5.ch004.

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Aromatase is a multienzyme complex overexpressed in breast cancer and responsible for estrogen production. It is the potential target for designing anti-breast cancer drugs. Ligand and Structure-Based Drug Designing approaches (LBDD and SBDD) are involved in development of active and more specific Nonsteroidal Aromatase Inhibitors (NSAIs). Different LBDD and SBDD approaches are presented here to understand their utility in designing novel NSAIs. It is observed that molecules should possess a five or six membered heterocyclic nitrogen containing ring to coordinate with heme portion of aromatase

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Conference papers on the topic "Pharmacophore mapping"

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Chen, Winston Yu-Chen, Po-Yuan Chen, Calvin Yu-Chian Chen, and Jing-Gung Chung. "Exploring 3D-QSAR pharmacophore mapping of azaphenanthrenone derivatives for mPGES-1 inhibition Using HypoGen technique." In 2008 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB 2008). IEEE, 2008. http://dx.doi.org/10.1109/cibcb.2008.4675780.

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Brown, Benjamin P., Jeffrey Mendenhall, Christine Lovly, and Jens Meiler. "Abstract 22: Toward automated design of mutant-selective tyrosine kinase inhibitors using dynamic pharmacophore mapping and machine learning." In Abstracts: AACR Special Conference on Advancing Precision Medicine Drug Development: Incorporation of Real-World Data and Other Novel Strategies; January 9-12, 2020; San Diego, CA. American Association for Cancer Research, 2020. http://dx.doi.org/10.1158/1557-3265.advprecmed20-22.

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"MULTIVARIATE STUDY OF ACHEIS MOLECULES - Mapping Pharmacophoric Profile of AChEIs Via PCA." In International Conference on Bioinformatics. SciTePress - Science and and Technology Publications, 2010. http://dx.doi.org/10.5220/0002745602450249.

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