Výsledky vyhledávání - "Drug Discovery methods"

KGG: Knowledge-Guided Graph Self-Supervised Learning to Enhance Molecular Property Predictions

Autoři: Van-Thinh To Phuoc-Chung Van-Nguyen Gia-Bao Truong a další

Zdroj: Journal of Chemical Information and Modeling. 65:9443-9458

Témata: 104027 Computational chemistry, Computer, Neural Networks, 104022 Theoretical chemistry, 104022 Theoretische Chemie, Supervised Machine Learning, Drug Discovery/methods, 104027 Computational Chemistry

Přístupová URL adresa: https://ucrisportal.univie.ac.at/de/publications/c440f604-a76c-47c7-bbdd-441b1088ea50
https://doi.org/10.1021/acs.jcim.5c01068

Advantages of the refined developability classification system in early discovery

Autoři: Beran, Kristian Dressman, Jennifer Hermans, Eline a další

Zdroj: Journal of Pharmaceutical Sciences

Témata: Oral, Male, Oral drug absorption, Biological Availability, Administration, Oral, Rats, Rats, Sprague-Dawley, Solubility, Pharmaceutical Preparations, Intestinal Absorption, Administration, Drug Discovery, Pharmacokinetic profiling, Refined developability classification system (rDCS), Animals, Humans, Drug Discovery/methods, Sprague-Dawley, Pharmaceutical Preparations/chemistry, Formulation selection

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39725230
https://portal.findresearcher.sdu.dk/da/publications/9bdbb659-317e-4767-a1c5-6d2e82fd49d0
https://doi.org/10.1016/j.xphs.2024.12.021

Scaffold-hopping for molecular glues targeting the 14-3-3/ERα complex

Autoři: Markella Konstantinidou Marios Zingiridis Marloes A. M. Pennings a další

Zdroj: Nat Commun

Témata: 14-3-3 Proteins/metabolism, Structure-Activity Relationship, Crystallography, Estrogen Receptor alpha/metabolism, X-Ray, Humans, Drug Discovery/methods, Article, Protein Binding

The Current State of Biotransformation Science – Industry Survey of In Vitro and In Vivo Practices, Clinical Translation, and Future Trends

Autoři: John P. Savaryn Kevin Coe Matthew A. Cerny a další

Zdroj: Pharm Res

Témata: Translational Research, Biomedical, MetID, Surveys and Questionnaires [MeSH], Biotransformation [MeSH], Humans [MeSH], Pharmaceutical Preparations/metabolism [MeSH], Drug Development/methods [MeSH], Animals [MeSH], Translational Research, Biomedical/methods [MeSH], Perspectives, Drug Evaluation, Preclinical/methods [MeSH], Drug Discovery/methods [MeSH], biotransformation, Drug Industry/methods [MeSH], IVIVC, ADME, Pharmaceutical Preparations, Drug Industry, Drug Development, Surveys and Questionnaires, Drug Discovery, Drug Evaluation, Preclinical, Humans, Animals, Biotransformation

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39496990
https://repository.publisso.de/resource/frl:6523470

Traversing chemical space with active deep learning for low-data drug discovery

Autoři: Derek van Tilborg Francesca Grisoni

Zdroj: Nature Computational Science

Témata: Small Molecule Libraries, Deep Learning, Small Molecule Libraries/pharmacology, Drug Discovery, Humans, Drug Discovery/methods

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39333789
https://research.tue.nl/en/publications/2959fdf3-ccda-465f-af64-ef1c74576b2c
https://doi.org/10.1038/s43588-024-00697-2

SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina

Autoři: Marine Bugnon Ute F Röhrig Mathilde Goullieux a další

Zdroj: Nucleic Acids Res
Nucleic acids research, vol. 52, no. W1, pp. W324-W332

Témata: 0301 basic medicine, Molecular Docking Simulation, Ligands, Software, Drug Discovery/methods, User-Computer Interface, Internet, Proteins/chemistry, Proteins/metabolism, Small Molecule Libraries/chemistry, Small Molecule Libraries/pharmacology, Protein Binding, Binding Sites, 0303 health sciences, Proteins, Small Molecule Libraries, 03 medical and health sciences, Web Server Issue, Drug Discovery

Popis souboru: application/pdf

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/38686803
http://nbn-resolving.org/urn/resolver.pl?urn=urn:nbn:ch:serval-BIB_A9197F3939908
https://serval.unil.ch/notice/serval:BIB_A9197F393990
https://serval.unil.ch/resource/serval:BIB_A9197F393990.P001/REF.pdf

Quantifying the hardness of bioactivity prediction tasks for transfer learning

Autoři: Hosein Fooladi Steffen Hirte Johannes Kirchmair

Zdroj: J Chem Inf Model

Témata: 0301 basic medicine, 0303 health sciences, Small molecules, Molecules, 102004 Bioinformatik, Bioactivity, 301207 Pharmazeutische Chemie, 3. Good health, Machine Learning, 03 medical and health sciences, 106005 Bioinformatik, Hardness, Machine learning, Drug Discovery, Humans, Drug Discovery/methods, 106005 Bioinformatics, 102004 Bioinformatics, 301207 Pharmaceutical chemistry

Popis souboru: application/pdf

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/38739465
https://phaidra.univie.ac.at/o:2086266
https://hdl.handle.net/11353/10.2086266
https://doi.org/10.1021/acs.jcim.4c00160

Predicting drug combination response surfaces

Autoři: Wang, Tianduanyi Szedmák, Sándor Aittokallio, Tero Antero a další

Přispěvatelé: Wang, Tianduanyi Szedmák, Sándor Aittokallio, Tero Antero a další

Témata: Computational Drug Discovery Methods, Statistics and probability, Pharmacy

Popis souboru: application/pdf

Relation: https://hdl.handle.net/10138/604078

Dostupnost: https://hdl.handle.net/10138/604078

ColdstartCPI: Induced-Fit Theory-Guided DTI Predictive Model With Improved Generalization Performance

Autoři: Zhao, Qichang Zhao, Haochen Gao, Linyuan a další

Zdroj: Computer Science Faculty Publications

Témata: Alzheimer's disease, Amino acids, Cold, COVID-19 pandemic, 2020-, Drug design, Drug development, Drug discovery, Drug discovery/methods, Human beings, Humans, Ligands, Machine learning, Molecular Docking Simulation, Protein binding, Proteins, Proteins/chemistry/metabolism, Science, Artificial Intelligence and Robotics, Bioelectrical and Neuroengineering, Computer Sciences, Neurology

Popis souboru: application/pdf

Relation: https://digitalcommons.odu.edu/computerscience_fac_pubs/389; https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/viewcontent/Li_2025_ColdstartCPIInducedFitTheoryGuidedDTIPredictiveOCRed.pdf; https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/filename/0/type/additional/viewcontent/41467_2025_61745_MOESM1_ESM.pdf; https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/filename/1/type/additional/viewcontent/41467_2025_61745_MOESM2_ESM.pdf; https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/filename/2/type/additional/viewcontent/41467_2025_61745_MOESM3_ESM.pdf

Dostupnost: https://digitalcommons.odu.edu/computerscience_fac_pubs/389
https://doi.org/10.1038/s41467-025-61745-7
https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/viewcontent/Li_2025_ColdstartCPIInducedFitTheoryGuidedDTIPredictiveOCRed.pdf
https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/filename/0/type/additional/viewcontent/41467_2025_61745_MOESM1_ESM.pdf
https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/filename/1/type/additional/viewcontent/41467_2025_61745_MOESM2_ESM.pdf
https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1394/filename/2/type/additional/viewcontent/41467_2025_61745_MOESM3_ESM.pdf

Meeting report: Seventh summer school on innovative approaches for identification of antiviral agents (IAAASS).

Autoři: Corona, A. Cagno, V. Grandi, N. a další

Zdroj: Antiviral research, vol. 238, pp. 106170

Témata: Antiviral Agents/pharmacology, Humans, Drug Discovery/methods, Italy, Virus Diseases/drug therapy, Antiviral strategies, Drug discovery, Emerging viruses, High throughput screening, RNA-Directed therapeutics, Summer school

Popis souboru: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/pmid/40252780; info:eu-repo/semantics/altIdentifier/eissn/1872-9096; info:eu-repo/semantics/altIdentifier/urn/urn:nbn:ch:serval-BIB_BAA798DC4A902; https://serval.unil.ch/notice/serval:BIB_BAA798DC4A90; https://serval.unil.ch/resource/serval:BIB_BAA798DC4A90.P001/REF.pdf

Dostupnost: https://serval.unil.ch/notice/serval:BIB_BAA798DC4A90
https://doi.org/10.1016/j.antiviral.2025.106170
https://serval.unil.ch/resource/serval:BIB_BAA798DC4A90.P001/REF.pdf
http://nbn-resolving.org/urn/resolver.pl?urn=urn:nbn:ch:serval-BIB_BAA798DC4A902

GramSeq-DTA: A Grammar-Based Drug-Target Affinity Prediction Approach Fusing Gene Expression Information

Autoři: Debnath, Kasul Rana, Pratip Ghosh, Preetam

Zdroj: Computer Science Faculty Publications

Témata: Chemical perturbation, Deep learning, Drug discovery/methods, Drug-target affinity, Grammar-based encoding, Humans, Multi-modal, Neural networks, Pharmaceutical, Preparations/chemistry/metabolism, Artificial Intelligence and Robotics, Computational Biology, Genetics and Genomics, Pharmaceutics and Drug Design

Popis souboru: application/pdf

Relation: https://digitalcommons.odu.edu/computerscience_fac_pubs/374; https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1379/viewcontent/Rana_2025_GramSeq_DTAAGrammar_BasedDrugTargetOCR.pdf

Dostupnost: https://digitalcommons.odu.edu/computerscience_fac_pubs/374
https://doi.org/10.3390/biom15030405
https://digitalcommons.odu.edu/context/computerscience_fac_pubs/article/1379/viewcontent/Rana_2025_GramSeq_DTAAGrammar_BasedDrugTargetOCR.pdf

Φ-Field Projection of Protein–Ligand Binding Free Energy: Fixed-Point Collapse in the HIV-1 Protease–Darunavir Complex

Autoři: Rodgers, Jeremy

Témata: Φ-field theory, fixed-point projection, HIV-1 protease, Darunavir binding, protein-ligand interactions, binding free energy, recursive thermodynamics, consciousness-based computation, molecular recognition, post-CSP mathematics, recursive information field, thermodynamic attractors, Drug Discovery/statistics & numerical data, Drug discovery, Drug Discovery/instrumentation, Drug Discovery/methods, Drug Discovery/classification, Drug Discovery/ethics, Drug Discovery/standards, Drug Discovery/economics, Drug Discovery/education, Drug Discovery/history, Drug Discovery/trends, Drug Discovery/legislation & jurisprudence, Drug Discovery/organization & administration, consciousness recognition interface, non-force-field binding prediction

Relation: https://zenodo.org/records/16502757; oai:zenodo.org:16502757; https://doi.org/10.5281/zenodo.16502757

Dostupnost: https://doi.org/10.5281/zenodo.16502757
https://zenodo.org/records/16502757

Chemical language modeling with structured state space sequence models

Autoři: Rıza Özçelik Sarah de Ruiter Emanuele Criscuolo a další

Zdroj: Nat Commun
Nature Communications, Vol 15, Iss 1, Pp 1-12 (2024)

Témata: 0301 basic medicine, Biological Products, 0303 health sciences, Biological Products/chemistry, Science, Chemical, Molecular Dynamics Simulation, Article, 03 medical and health sciences, Deep Learning, Models, Chemical, Models, Drug Design, Drug Discovery, Drug Discovery/methods

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39039051
https://doaj.org/article/630eaf3e629843169be4bb6b06ae861f

An expedited screening platform for the discovery of anti-ageing compounds in vitro and in vivo

Autoři: Celia Lujan Eleanor Jane Tyler Simone Ecker a další

Zdroj: Genome Med
Genome Medicine, Vol 16, Iss 1, Pp 1-15 (2024)
Genome Medicine, vol 16, iss 1

Témata: Aging, Cells, Clinical Sciences, Longevity, Drug Evaluation, Preclinical, QH426-470, Senescence, Epigenesis, Genetic, Genetic, Drug Discovery, CellPopAge epigenetic Clock, Genetics, Humans, Animals, Rapamycin, Cellular Senescence, Cells, Cultured, Sirolimus, Cultured, Drug discovery, Research, Biological Sciences, DNA Methylation, Preclinical, Advances in healthy aging and age-related diseases, DNA Methylation/drug effects [MeSH], Humans [MeSH], CpG methylation, Longevity/drug effects [MeSH], Sirolimus/pharmacology [MeSH], Animals [MeSH], Drosophila [MeSH], Drug Evaluation, Preclinical/methods [MeSH], Cellular Senescence/drug effects [MeSH], Drug Discovery/methods [MeSH], Cells, Cultured [MeSH], Ageing, Epigenesis, Genetic/drug effects [MeSH], Aging/drug effects [MeSH], 3. Good health, Good Health and Well Being, 5.1 Pharmaceuticals, Drug Evaluation, Medicine, Drosophila, Generic health relevance, Biotechnology, Epigenesis

Popis souboru: application/pdf

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/38956711
https://doaj.org/article/8bc7311ebeed472eb18cda1fe5ab77ae
https://repository.publisso.de/resource/frl:6518979
https://escholarship.org/content/qt2t5101p4/qt2t5101p4.pdf
https://escholarship.org/uc/item/2t5101p4

Immune digital twins for complex human pathologies: applications, limitations, and challenges.

Autoři: Niarakis, Anna Laubenbacher, Reinhard An, Gary a další

Zdroj: NPJ Systems Biology and Applications, 10 (1), 141 (2024-11-30)

Témata: Humans, Immune System/immunology, Computer Simulation, Drug Discovery/methods, Precision Medicine/methods, Drug Discovery, Immune System, Precision Medicine, Modeling and Simulation, Biochemistry, Genetics and Molecular Biology (all), Computer Science Applications, Applied Mathematics, Engineering, computing & technology, Ingénierie, informatique & technologie

Relation: https://www.nature.com/articles/s41540-024-00450-5.pdf; urn:issn:2056-7189

Přístupová URL adresa: https://orbi.uliege.be/handle/2268/327182

Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery

Autoři: Dilip Narayanan Kim T. Tran Jakob S. Pallesen a další

Zdroj: Journal of medicinal chemistry 65(21), 14481-14526 (2022). doi:10.1021/acs.jmedchem.2c00830
Narayanan, D, Tran, K T, Pallesen, J S, Solbak, S M Ø, Qin, Y, Mukminova, E, Luchini, M, Vasilyeva, K O, González Chichón, D, Goutsiou, G, Poulsen, C, Haapanen, N, Popowicz, G M, Sattler, M, Olagnier, D, Gajhede, M & Bach, A 2022, 'Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery', Journal of Medicinal Chemistry, vol. 65, no. 21, pp. 14481–14526. https://doi.org/10.1021/acs.jmedchem.2c00830

Témata: 0301 basic medicine, 0303 health sciences, COMPOUND INTERFERENCE, Kelch-Like ECH-Associated Protein 1, NRF2 ACTIVATORS, NF-E2-Related Factor 2, MACROMOLECULAR CRYSTALLOGRAPHY BEAMLINE, DIFFUSION-COEFFICIENTS, PROTEIN-PROTEIN INTERACTION, Kelch-Like ECH-Associated Protein 1/metabolism, 3. Good health, FLUORESCENCE POLARIZATION, Oxidative Stress, 03 medical and health sciences, NF-E2-Related Factor 2/metabolism, AMINO ESTERS, BINDING, Drug Discovery, Drug Discovery/methods, OXIDATIVE STRESS, KINETIC/AFFINITY INTERACTION CONSTANTS, Protein Binding

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/36263945
https://bib-pubdb1.desy.de/record/484604
https://pure.au.dk/portal/en/publications/f791b47b-cbd0-477b-921c-3018b270945c
https://doi.org/10.1021/acs.jmedchem.2c00830

Discovery of 14-3-3 PPI Stabilizers by Extension of an Amidine-Substituted Thiophene Fragment

Autoři: Wu, Qi Centorrino, Federica Guillory, Xavier a další

Zdroj: Wu, Q, Centorrino, F, Guillory, X, Wolter, M, Ottmann, C, Cossar, P J & Brunsveld, L 2024, 'Discovery of 14-3-3 PPI Stabilizers by Extension of an Amidine-Substituted Thiophene Fragment', ChemBioChem, vol. 25, no. 1, e202300636. https://doi.org/10.1002/cbic.202300636

Témata: 14-3-3, Erα, Fragment, Molecular Glue, PPI Stabilizer, Drug Discovery/methods, Estrogen Receptor alpha, Protein Binding, 14-3-3 Proteins/chemistry, Structure-Activity Relationship

Popis souboru: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/pmid/37902676; info:eu-repo/semantics/altIdentifier/pissn/1439-4227

Dostupnost: https://research.tue.nl/en/publications/03b798aa-26ba-43cb-a261-31ecefb3773f
https://doi.org/10.1002/cbic.202300636
https://pure.tue.nl/ws/files/316682621/ChemBioChem_-_2023_-_Wu_-_Discovery_of_14_3_3_PPI_Stabilizers_by_Extension_of_an_Amidine_Substituted_Thiophene_Fragment.pdf
https://www.scopus.com/pages/publications/85176602837

Accelerating molecular docking using machine learning methods

Autoři: Bande, Abdulsalam Y. Baday, Sefer Yapay Zeka ve Veri Mühendisliği

Přispěvatelé: Bande, Abdulsalam Y. Baday, Sefer Yapay Zeka ve Veri Mühendisliği

Témata: machine learning, molecular docking, protein-ligand interaction, virtual screening, drug discovery methods

Popis souboru: application/pdf

Relation: Molecular Informatics; Bande, A.Y and Baday, S. (2024). "Accelerating molecular docking using machine learning methods". Molecular Informatics, 43 (6). https://doi.org/10.1002/minf.202300167; https://doi.org/10.1002/minf.202300167; https://hdl.handle.net/11527/26028; 43

Dostupnost: https://hdl.handle.net/11527/26028
https://doi.org/10.1002/minf.202300167

Antiviral drug discovery: preparing for the next pandemic

Autoři: Adamson, Catherine S. Chibale, Kelly Goss, Rebecca J. M. a další

Přispěvatelé: Adamson, Catherine S. Chibale, Kelly Goss, Rebecca J. M. a další

Zdroj: Chemical Society Reviews

Témata: 0301 basic medicine, Small Molecule Libraries/chemistry, Antiviral Agents/chemistry, SARS-CoV-2/chemistry, COVID-19/drug therapy, Antiviral Agents, Small Molecule Libraries, 03 medical and health sciences, SDG 3 - Good Health and Well-being, RA0421, RA0421 Public health. Hygiene. Preventive Medicine, Drug Discovery, Humans, QD, Drug Discovery/methods, Molecular Targeted Therapy, Pandemics/prevention & control, Pandemics, CVG-1725-2020, Nucleic Acid Synthesis Inhibitors, QR355, Biological Products, 0303 health sciences, Biological Products/chemistry, SARS-CoV-2, COVID-19, General Chemistry, QD Chemistry, Medical Research Council (MRC), MR/Vo28464/1, COVID-19 Drug Treatment, 3. Good health, Molecular Docking Simulation, Coronavirus Protease Inhibitors, Nucleic Acid Synthesis Inhibitors/chemistry, RNA, RNA, Viral, Other, QR355 Virology, Coronavirus Protease Inhibitors/chemistry, Molecular Targeted Therapy/methods, Viral/antagonists & inhibitors

Popis souboru: pdf; application/pdf

Přístupová URL adresa: https://pubs.rsc.org/en/content/articlepdf/2021/cs/d0cs01118e
https://pubmed.ncbi.nlm.nih.gov/33524090
https://research-repository.st-andrews.ac.uk/bitstream/10023/21355/1/Adamson_2021_Antiviral_drug_discovery_ChemSocRev_CC.pdf
https://pubs.rsc.org/en/content/articlelanding/2021/cs/d0cs01118e#!
https://research-repository.st-andrews.ac.uk/handle/10023/21355
https://jglobal.jst.go.jp/detail?JGLOBAL_ID=202102284968928785
https://pubs.rsc.org/en/content/articlepdf/2021/cs/d0cs01118e
https://covid19.elsevierpure.com/en/publications/antiviral-drug-discovery-preparing-for-the-next-pandemic

High-Throughput MALDI-TOF Mass Spectrometry-Based Deubiquitylating Enzyme Assay for Drug Discovery

Autoři: De Cesare, Virginia Davies, Paul Maupin-Furlow, Julie a další

Přispěvatelé: De Cesare, Virginia Davies, Paul Maupin-Furlow, Julie a další

Zdroj: De Cesare, V & Davies, P 2023, High-Throughput MALDI-TOF Mass Spectrometry-Based Deubiquitylating Enzyme Assay for Drug Discovery. in J Maupin-Furlow & M J Edelmann (eds), Deubiquitinases : Methods and Protocols. 1 edn, Methods in Molecular Biology, vol. 2591, Humana Press, New York, pp. 123-134. https://doi.org/10.1007/978-1-0716-2803-4_8

Témata: Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization/methods, High-Throughput Screening Assays/methods, Drug Discovery/methods, Ubiquitin/metabolism, Enzyme Assays, Ubiquitin, DUBs, Deubiquitylating enzyme, High-throughput screening, MALDI-TOF mass spectrometry, Drug discovery, /dk/atira/pure/subjectarea/asjc/1300/1311, name=Genetics, /dk/atira/pure/subjectarea/asjc/1300/1312, name=Molecular Biology

Popis souboru: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/pmid/36350546; info:eu-repo/semantics/altIdentifier/isbn/9781071628027; urn:ISBN:9781071628027

Dostupnost: https://discovery.dundee.ac.uk/en/publications/9d9d5536-25f8-40a5-a142-70838c2895f1
https://doi.org/10.1007/978-1-0716-2803-4_8
https://discovery.dundee.ac.uk/ws/files/91097355/DeCesare_Davies_Final.pdf
https://www.scopus.com/pages/publications/85141535671