Cheminformatics Bioprospection of Sunflower Seeds’ Oils against Quorum Sensing System of <i>Pseudomonas aeruginosa</i> by Nosipho Wendy S’thebe, Jamiu Olaseni Aribisala, Saheed Sabiu

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Tree2C: A Flexible Tool for Enabling Model Deployment with Special Focus on Cheminformatics Applications by Alessandro Pedretti, Angelica Mazzolari, Silvia Gervasoni, Giulio Vistoli

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Understanding small molecule conformations using statistical machine learning by Chan, LS

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Structure-Based Virtual Screening of Tumor Necrosis Factor-α Inhibitors by Cheminformatics Approaches and Bio-Molecular Simulation by Sobia Ahsan Halim, Almas Gul Sikandari, Ajmal Khan, Abdul Wadood, Muhammad Qaiser Fatmi, René Csuk, Ahmed Al-Harrasi

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Cheminformatics-Based Identification of Potential Novel Anti-SARS-CoV-2 Natural Compounds of African Origin by Samuel K. Kwofie, Emmanuel Broni, Seth O. Asiedu, Gabriel B. Kwarko, Bismark Dankwa, Kweku S. Enninful, Elvis K. Tiburu, Michael D. Wilson

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Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics by Shuo Ma, Yingjin Ma, Baohua Zhang, Yingqi Tian, Zhong Jin

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Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection by Ahmed M. Gouda, Mohamed A. Soltan, Khalid Abd-Elghany, Ashraf E. Sileem, Hanan M. Elnahas, Marwa Abdel-Monem Ateya, Mahmoud H. Elbatreek, Khaled M. Darwish, Hanin A. Bogari, Manar O. Lashkar, Mohammed M. Aldurdunji, Sameh S. Elhady, Sameh S. Elhady, Tarek A. Ahmad, Ahmed Mohamed Said

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Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni by Gilda Padalino, Salvatore Ferla, Andrea Brancale, Iain W. Chalmers, Karl F. Hoffmann

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Cheminformatics-based drug design approach for identification of inhibitors targeting the characteristic residues of MMP-13 hemopexin domain. by Roopa Kothapalli, Asif M Khan, Basappa, Anupriya Gopalsamy, Yap Seng Chong, Loganath Annamalai

“…In this study, we applied a cheminformatics-based drug design approach for the identification and characterization of inhibitors targeting the amino acid residues characteristic to Hpx domain of MMP-13; these inhibitors may potentially be employed in the treatment of OA and RA. …”
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Cheminformatics-Based Drug Design Approach for Identification of Inhibitors Targeting the Characteristic Residues of MMP-13 Hemopexin Domain by Kothapalli, Roopa, Kahn, Asif M., Basappa, Salundi, Gopalsamy, Anupriya, Chong, Yap Seng, Annamalai, Loganath

“…In this study, we applied a cheminformatics-based drug design approach for the identification and characterization of inhibitors targeting the amino acid residues characteristic to Hpx domain of MMP-13; these inhibitors may potentially be employed in the treatment of OA and RA. …”
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Exploring G Protein-Coupled Receptors (GPCRs) Ligand Space via Cheminformatics Approaches: Impact on Rational Drug Design by Shaherin Basith, Minghua Cui, Stephani J. Y. Macalino, Jongmi Park, Nina A. B. Clavio, Soosung Kang, Sun Choi

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Cheminformatic Profiling and Hit Prioritization of Natural Products with Activities against Methicillin-Resistant <i>Staphylococcus aureus</i> (MRSA) by Samson O. Oselusi, Samuel A. Egieyeh, Alan Christoffels

Subjects: “…cheminformatics…”
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Molecular descriptors for chemoinformatics / by 500264 Roberto Todeschini, Consonni, Viviana

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Handbook of chemoinformatics algorithms / by Faulon, Jean-Loup, Bender, Andreas, 1976-

Subjects: “…Cheminformatics…”

Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs by Federico Gago

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On the information content of 2D and 3D descriptors for QSAR by Oprea Tudor I.

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PepFun: Open Source Protocols for Peptide-Related Computational Analysis by Rodrigo Ochoa, Pilar Cossio

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Prompt engineering of GPT-4 for chemical research: what can/cannot be done? by Kan Hatakeyama-Sato, Naoki Yamane, Yasuhiko Igarashi, Yuta Nabae, Teruaki Hayakawa

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The Literature of Chemoinformatics: 1978–2018 by Peter Willett

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Exploiting cheminformatic and machine learning to navigate the available chemical space of potential small molecule inhibitors of SARS-CoV-2 by Abhinit Kumar, Saurabh Loharch, Sunil Kumar, Rajesh P. Ringe, Raman Parkesh

“…In this context, the huge antiviral chemical space already available can be analysed using cheminformatic and machine learning to unearth new scaffolds. …”
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