Výsledky vyhledávání - "Virtual Screening"

Efficient decoy selection to improve virtual screening using machine learning models

Autoři: Victoria-Muñoz, Felipe Menke, Janosch Sanchez-Cruz, Norberto a další

Zdroj: Journal of Cheminformatics PADIF Decoys Test. 17(1)

Témata: PADIF, Protein-ligand interaction fingerprint, Molecular docking, Virtual screening, Specific scoring function, Decoys

Popis souboru: electronic

Přístupová URL adresa: https://research.chalmers.se/publication/549000
https://research.chalmers.se/publication/549000/file/549000_Fulltext.pdf

Structure-based discovery of positive allosteric modulators of the A1 adenosine receptor

Autoři: Nguyen, Anh T. N. Panel, Nicolas Vo, Duc Duy a další

Zdroj: Proceedings of the National Academy of Sciences of the United States of America. 122(28)

Témata: G protein-coupled receptor, A1adenosine receptor, drug discovery, structure-based virtual screening, allosteric modulation

Popis souboru: electronic

Přístupová URL adresa: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-564838
https://doi.org/10.1073/pnas.2421687122

Structural Pattern Recognition for Chemical-Compound Virtual Screening

Autoři: García Hernández, Carlos Jesús

Přispěvatelé: University/Department: Universitat Rovira i Virgili. Departament d'Enginyeria Química

Thesis Advisors: Fernández Sabater, Alberto, Serratosa Casanelles, Francesc

Zdroj: TDX (Tesis Doctorals en Xarxa)

Témata: semblança molecular, istància d'edició de grafs, filtrat virtual, distancia de edición de grafos, filtrado virtual, molecular similarity, graph edit distance, virtual screening, Ciències

Time: 519.1

Popis souboru: application/pdf

Přístupová URL adresa: http://hdl.handle.net/10803/673441

Developing Generalizable Scoring Functions for Molecular Docking: Challenges and Perspectives

Autoři: Rodrigo Quiroga Marcos Ariel Villarreal

Zdroj: Current Medicinal Chemistry. 32:5960-5972

Témata: Virtual Screening, Scoring Functions, Machine learning, Computational Drug Discovery

Popis souboru: application/pdf

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39482913
http://hdl.handle.net/11336/264184

Virtual screening of bioactive compounds from the lamiaceae family as acetylcholinesterase inhibitors for alzheimer’s disease

Autoři: Harry Noviardi Mega Utami Eem Masaenah

Zdroj: Pharmaciana, Vol 15, Iss 2 (2025)

Témata: RS1-441, Lamiaceae, Virtual Screening, Pharmacy and materia medica, In silico, Acetylcholinesterase, Alzheimer

Přístupová URL adresa: https://doaj.org/article/a6113baf12844fe89c1a8842ce731995

Virtual screening, molecular docking, and molecular dynamics simulation reveal new insights into RNA polymerase inhibition for anti-tuberculosis drug discovery

Autoři: Taufik Muhammad Fakih Farendina Suarantika Aulia Fikri Hidayat a další

Zdroj: Artificial Cells, Nanomedicine, and Biotechnology, Vol 53, Iss 1, Pp 304-325 (2025)

Témata: molecular dynamics simulation, MM-PBSA, Medical technology, molecular docking, R855-855.5, virtual screening, TP248.13-248.65, RNA polymerase inhibitors, computational drug discovery, Biotechnology

Přístupová URL adresa: https://doaj.org/article/265debd1262e47b7a66d60a4ea1aba16

Identification of novel potential benzimidazole derivatives by pharmacophore generation, 3D-QSAR, virtual screening, molecular docking and ADME/ TOX analysis against breast cancer as targeted estrogen alpha receptor

Autoři: Sharma, Aastha Banga, Nitish Marwaha, Rakesh Kumar a další

Zdroj: Journal of Applied Pharmaceutical Research, Vol 13, Iss 2, Pp 149-163 (2025)
Journal of Applied Pharmaceutical Research; Vol. 13 No. 2 (2025); 149-163

Témata: Virtual screening, Pharmacophore, pharmacophore, 3d-qsar, adme/tox, RM1-950, virtual screening, Benzimidazole, benzimidazole, Docking, RS1-441, Pharmacy and materia medica, docking, cancer, Therapeutics. Pharmacology, Cancer, 3D-QSAR, ADME/Tox

Popis souboru: application/pdf

Přístupová URL adresa: https://doaj.org/article/b08db4a6eff342e4a15aedbcd9d74bda
https://www.japtronline.com/index.php/joapr/article/view/951

Identification by virtual screening of protein tyrosine phosphatase 1B and matrix metalloproteinase 13 inhibitors for the treatment of obesity and obesity-associated disorders

Autoři: Gimeno Vives, Aleix

Přispěvatelé: University/Department: Universitat Rovira i Virgili. Departament de Bioquímica i Biotecnologia

Thesis Advisors: Pujadas Anguiano, Gerard, García Vallvé, Santiago

Zdroj: TDX (Tesis Doctorals en Xarxa)

Témata: cribatge virtual, PTP1B, MMP-13, cribado virtual, virtual screening, Ciències de la salut

Popis souboru: application/pdf

Přístupová URL adresa: http://hdl.handle.net/10803/666486

Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern

Autoři: Chinnadurai, Raj Kumar Ponne, Saravanaraman Chitra, Loganathan a další

Zdroj: Molecular diversity. 27(6):2741-2766

Témata: COVID-19, Molecular dynamics, Phytochemicals, Receptor-binding domain, SARS-CoV-2, Virtual screening

Popis souboru: print

Přístupová URL adresa: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-335762
https://doi.org/10.1007/s11030-022-10580-9

MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions

Autoři: Vistoli, Giulio Manelfi, Candida Talarico, Carmine a další

Zdroj: Expert Opinion on Drug Discovery. 18(8):821-833

Témata: artificial intelligence, Collaborative computing, docking simulations, drug repurposing, SARS-CoV-2, virtual screening

Popis souboru: print

Přístupová URL adresa: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-334354
https://doi.org/10.1080/17460441.2023.2221025

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

Autoři: Herasymenko, Oleksandra Silva, Madhushika Abu-Saleh, Abd Al-Aziz A. a další

Přispěvatelé: Herasymenko, Oleksandra Silva, Madhushika Abu-Saleh, Abd Al-Aziz A. a další

Zdroj: Herasymenko, O, Silva, M, Abu-Saleh, A A-A A, Ahmad, A, Alvarado-Huayhuaz, J, Arce, O E A, Armstrong, R J, Arrowsmith, C, Bachta, K E, Beck, H, Berta, D, Bieniek, M K, Blay, V, Bolotokova, A, Bourne, P E, Breznik, M, Brown, P J, Campbell, A D G, Carosati, E, Chau, I, Cole, D J, Cree, B, Dehaen, W, Denzinger, K, Dos Santos Machado, K, Dunn, I, Durai, P, Edfeldt, K, Edwards, A, Fayne, D, Felfoldi, D, Friston, K, Ghiabi, P, Gibson, E, Günther, J, Gunnarsson, A, Hillisch, A, Houston, D R, Jensen, J H, Harding, R J, Harris, K S, Hoffer, L, Hogner, A, Horton, J T, Houliston, S, Hultquist, J F, Hutchinson, A, Irwin, J J, Jukič, M, Kandwal, S, Karlova, A, Katis, V L, Kich, R P, Kireev, D, Koes, D, Inniss, N L, Lessel, U, Liu, S, Loppnau, P, Lu, W, Martino, S, McGibbon, M, Meiler, J, Mettu, A, Money-Kyrle, S, Moretti, R, Moroz, Y S, Muvva, C, Newman, J A, Obendorf, L, Paige, B, Pandit, A, Park, K, Perveen, S, Pirie, R, Poda, G, Protopopov, M, Pütter, V, Ricci, F, Roper, N J, Rosta, E, Rzhetskaya, M, Sabnis, Y, Satchell, K J F, Schmitt Kremer, F, Scott, T, Seitova, A, Steinmann, C, Talagayev, V, Tarkhanova, O O, Tatum, N J, Treleaven, D, Velasque Werhli, A, Walters, W P, Wang, X, Wells, J, Wells, G, Westermaier, Y, Wolber, G, Wortmann, L, Zhang, J, Zhao, Z, Zheng, S & Schapira, M 2025, 'CACHE Challenge #2 : Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13', Journal of Chemical Information and Modeling, vol. 65, no. 13, pp. 6884-6898. https://doi.org/10.1021/acs.jcim.5c00535

Témata: Virtual screening, CACHE, Surface plasmon resonance, docking, Genetics, Molecules, Screening assays, Assays

Popis souboru: STAMPA; application/pdf

Přístupová URL adresa: https://hdl.handle.net/11368/3113518
https://pubs.acs.org/doi/10.1021/acs.jcim.5c00535
https://hdl.handle.net/11368/3113518
https://doi.org/10.1021/acs.jcim.5c00535
https://pubs.acs.org/doi/10.1021/acs.jcim.5c00535

The Virtual Screening and Molecular Docking Study of New Inhibitors for SARS-COV-2 Papain-Like Protease (PLpro)

Autoři: Alev Arslantürk Bingül Necmettin Pirinççioğlu

Zdroj: Journal of Ata-Chem, Vol 5, Iss 1, Pp 28-37 (2025)

Témata: sars-cov-2, Chemistry, drug design, ilaç tasarımı, sanal tarama, moleküler yerleştirme, molecular docking, virtual screening, QD1-999, plpro inhibitörleri, plpro inhibitors

Přístupová URL adresa: https://doaj.org/article/77b63aeb628f48fcb1d10b6f217081e2

In Silico Assessment of the Insecticidal and Herbicidal Potential of Silichristin Isolated from Silybum Marianum: Pharmacokinetic-Toxicity properties, Molecular Docking, and Molecular Dynamics

Autoři: Touhami Lanez Regadia Aissaoui Mohamed Nadjib Rebizi a další

Zdroj: Volume: 9, Issue: 2111-124
Turkish Computational and Theoretical Chemistry

Témata: Physical Chemistry (Other), Fiziksel Kimya (Diğer), 4-hydroxyphenylpyruvate dioxygenase (HPPD), acetylcholinesterase (AChE), virtual screening, binding affinity, RMSD

Popis souboru: application/pdf

Přístupová URL adresa: https://dergipark.org.tr/tr/pub/tcandtc/issue/86758/1527511

Desarrollo y aceleración hardware de metodologías de descripción y comparación de compuestos orgánicos

Autoři: Oliver Gelabert, Antoni

Přispěvatelé: University/Department: Universitat de les Illes Balears. Departament de Física

Thesis Advisors: Rosselló Sanz, José Luís, Prohens López, Rafel

Zdroj: TDX (Tesis Doctorals en Xarxa)

Témata: Field Programable Gate Array (FPGA), Stochastic Computing, Random Number Generator (RNG), Linear Feedback Shift Register (LFSR), Boolean Chaos, Drug Discovery, Partial Atomic Charges, Merk Molecular Force Field (MMFF), Virtual Screening (VS), Supervised Machine Learning, Parzen Windows, Bayes Theorem, Receiving Operating Characteristic (ROC), Molecular Electrostatic Potential (MEP), Surface Site Interaction Points (SSIP), Density Functional Theory (DFT), Enginyeria Electrònica

Popis souboru: application/pdf

Přístupová URL adresa: http://hdl.handle.net/10803/462902

An integrated computational, in vitro and metabolomics approach to the discovery of novel aromatase inhibitors with anti-breast cancer activities

Autoři: Arnatchai Maiuthed Jaruwan Chatwichien Nichawadee Sandech a další

Zdroj: Scientific Reports, Vol 15, Iss 1, Pp 1-17 (2025)

Témata: Virtual screening, Estrogen, Metabolome, Breast cancer, Molecular docking, Medicine, Science

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2045-2322

Přístupová URL adresa: https://doaj.org/article/a542d97596c6431e8cded120b2a362e0

YBX1 regulation of alveolar type II epithelial cells in idiopathic pulmonary fibrosis: mechanistic insights and small-molecule drug screening

Autoři: Yijie He Jin Li Yibo Xie a další

Zdroj: Journal of Translational Medicine, Vol 23, Iss 1, Pp 1-28 (2025)

Témata: YBX1, Idiopathic pulmonary fibrosis, Alveolar type II epithelial cells, Immune microenvironment, Virtual screening, Molecular dynamics simulation, Medicine

Popis souboru: electronic resource

Relation: https://doaj.org/toc/1479-5876

Přístupová URL adresa: https://doaj.org/article/f6dd8984f8a8436191d07c7b1e25c6d4

Identification of potential natural analgesic compounds through molecular docking-virtual screening, molecular dynamics simulation, MM/GBSA, DFT, and ADMET computations

Autoři: Samira Hossaini Alhashemi Fateme Zare Sara Sadeghian a další

Zdroj: Scientific Reports, Vol 15, Iss 1, Pp 1-20 (2025)

Témata: Virtual screening, Molecular docking, Pain-relieving, Anti-inflammatory, Plant, DFT, Medicine, Science

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2045-2322

Přístupová URL adresa: https://doaj.org/article/9746b73e2aa048f394ad21f3deb0f566

CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening

Autoři: Chao Shen Hongyan Du Xujun Zhang a další

Zdroj: Acta Pharmaceutica Sinica B, Vol 15, Iss 11, Pp 5758-5771 (2025)

Témata: Covalent docking, Deep learning, Covalent binders, Binding pose generation, Virtual screening, Covalent drug design and discovery, Therapeutics. Pharmacology, RM1-950

Popis souboru: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S221138352500526X; https://doaj.org/toc/2211-3835

Přístupová URL adresa: https://doaj.org/article/6b769fb7397c4a7783f7b788e2d4874d

Exploring the inhibition mechanisms of momordin Ic on S. aureus serine/threonine phosphatase (Stp1) using theoretical and experimental approaches

Autoři: Yanan Yang Xuenan Li Pingping Hou a další

Zdroj: Scientific Reports, Vol 15, Iss 1, Pp 1-10 (2025)

Témata: Momordin Ic, Ser/Thr phosphatase (Stp1), Inhibition mechanism, Molecular dynamics simulation, Virtual screening, Medicine, Science

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2045-2322

Přístupová URL adresa: https://doaj.org/article/49cfb5d8293d4803ab9f09782cc39fb3

Identification of potential PI3Kγ inhibitors among FDA approved drugs using integrated computational and quantum chemical approaches

Autoři: Asma Nosratzehi Fereshteh Shiri Pouya Karimi a další

Zdroj: Scientific Reports, Vol 15, Iss 1, Pp 1-24 (2025)

Témata: Phosphoinositide 3-kinase gamma, Monte Carlo method, Virtual screening, Quantum chemistry, Molecular dynamic simulation, Medicine, Science

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2045-2322

Přístupová URL adresa: https://doaj.org/article/58d725fb3f63403692d8946799aff83c