المؤلفون: Cremer, Julian

المساهمون: University/Department: Universitat Pompeu Fabra. Departament de Medicina i Ciències de la Vida

Thesis Advisors: De Fabritiis, Gianni

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Equivariant graph neural networks, Drug discovery, Generative chemistry, Diffusion, Structure-based drug design, Xarxes neuronals de gràfics equivariants, Descobriment de drogues, Química generativa, Difusió, Disseny de fàrmacs basat en l'estructura

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/692718

المؤلفون: Vibhuti Saxena, Pruthanka Patil, Purva Khodke, Bajarang Vasant Kumbhar

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-15 (2024)

مصطلحات موضوعية: Katanin, Microtubule, Purine analogues, Structure-based drug design, Molecular dynamic simulations, Medicine, Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/4d05f6a311d84afa8680e4996f586c08

المؤلفون: Richa Arya, Smita Jain, Sarvesh Paliwal, Kirtika Madan, Swapnil Sharma, Achal Mishra, Prashant Tiwari, Sunil Kumar Kadiri

المصدر: Asian Pacific Journal of Tropical Biomedicine, Vol 14, Iss 9, Pp 369-381 (2024)

مصطلحات موضوعية: bace1 inhibitors, amyloid precursor protein, β-secretase, structure-based drug design, 3d-qsar, β-amyloid precursor protein, Arctic medicine. Tropical medicine, RC955-962, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://journals.lww.com/10.4103/apjtb.apjtb_192_24; https://doaj.org/toc/2221-1691; https://doaj.org/toc/2588-9222

URL الوصول: https://doaj.org/article/951eb488d02145528b4cd5f5f3dabbf5

المؤلفون: Nisarg Rana, Priyanka Solanki, Rukmankesh Mehra, Anu Manhas

المصدر: Chemical Physics Impact, Vol 10, Iss , Pp 100809- (2025)

مصطلحات موضوعية: Structure-based drug design, multicomplex-based pharmacophore modeling, molecular dynamics simulations, MM/PBSA-based binding free energy, Physics, QC1-999, Chemistry, QD1-999

Relation: http://www.sciencedirect.com/science/article/pii/S2667022424003530; https://doaj.org/toc/2667-0224; https://doaj.org/article/05194cfde5fc4e9c969c17312ecb1997

الاتاحة: https://doi.org/10.1016/j.chphi.2024.100809
https://doaj.org/article/05194cfde5fc4e9c969c17312ecb1997

المؤلفون: Anuradha Singh

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 2, Pp 100071- (2024)

مصطلحات موضوعية: Artificial intelligence (AI), Drug repurposing (DR), Antivirals, Virtual screening, Target identification, Structure-based drug design, Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949747724000290; https://doaj.org/toc/2949-7477

URL الوصول: https://doaj.org/article/15e1da79583646e6bd68280ed588f9ba

المؤلفون: Jongyi Yan, Lin Li, Jiandong Bao, Jiaoyu Wang, Xiaohong Liu, Fucheng Lin, Xueming Zhu

المصدر: Virulence, Vol 15, Iss 1 (2024)

مصطلحات موضوعية: Magnaporthe oryzae, protein structure, drug targets, structure-based drug design, Infectious and parasitic diseases, RC109-216

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2150-5594; https://doaj.org/toc/2150-5608

URL الوصول: https://doaj.org/article/f145154867084663a672bc9ba9c51b69

المؤلفون: Carolyn N. Ashley, Emmanuel Broni, Whelton A. Miller

المصدر: Current Issues in Molecular Biology, Vol 46, Iss 5, Pp 3919-3945 (2024)

مصطلحات موضوعية: ADAR, protein structure, RNA editing, structure-based drug design, deamination, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1467-3045/46/5/243; https://doaj.org/toc/1467-3037; https://doaj.org/toc/1467-3045

URL الوصول: https://doaj.org/article/cf70b680ab7646289db8e179217965fc

المؤلفون: Huseby, Douglas L., Cao, Sha, Zamaratski, Edouard, Sooriyaarachchi, Sanjeewani, Ahmad, Shabbir, Bergfors, Terese, Krasnova, Laura, Pelss, Juris, Ikaunieks, Martins, Loza, Einars, Katkevics, Martins, Bobileva, Olga, Cirule, Helena, Gukalova, Baiba, Grinberga, Solveiga, Backlund, Maria, Simoff, Ivailo, Leber, Anna T., Berruga Fernández, Talia, Antonov, Dmitry, Konda, Vivekananda R., Lindström, Stefan, Olanders, Gustav, Brandt, Peter, Baranczewski, Pawel, Assoc Prof, 1964, Lundberg, Carina Vingsbo, Liepinsh, Edgars, Suna, Edgars, Jones, Alwyn, 1947, Mowbray, Sherry, 1954, Hughes, Diarmaid, 1956, Karlén, Anders

المصدر: Proceedings of the National Academy of Sciences of the United States of America. 121(15)

مصطلحات موضوعية: antibiotics, structure-based drug design, lipopolysaccharide, Gram-negative, LpxH

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-540058
https://doi.org/10.1073/pnas.2317274121
https://uu.diva-portal.org/smash/get/diva2:1905192/FULLTEXT01.pdf

المؤلفون: Sirajul Islam, Md. Al Amin, Kannan R.R. Rengasamy, A. K. M. Mohiuddin, Shahin Mahmud

المصدر: Cancer Medicine, Vol 13, Iss 15, Pp n/a-n/a (2024)

مصطلحات موضوعية: breast cancer, estrogen receptor beta, MD simulations, mutant ESR2, structure based drug design, structure based pharmacophore modeling, Neoplasms. Tumors. Oncology. Including cancer and carcinogens, RC254-282

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2045-7634

URL الوصول: https://doaj.org/article/ce55b163e9354b79b8b0270fc9073fe8

المؤلفون: Saudatu Chinade Jáafaru, Adamu Uzairu, Muhammed Sani Sallau, George Iloegbulam Ndukwe, Muhammad Tukur Ibrahim, Kamal Tabti, Pallavi Kandpal, Vimal Kumar

المصدر: Scientific African, Vol 24, Iss , Pp e02169- (2024)

مصطلحات موضوعية: Density functional theory, Homology modeling, Molecular dynamics simulations, Schistosomiasis, Structure based drug design, Science

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2468227624001145; https://doaj.org/toc/2468-2276

URL الوصول: https://doaj.org/article/eff6acc3d3fe4753a817d37b6eaf62bd

المؤلفون: Fetian MH, Al-Balas QA

المصدر: Advances and Applications in Bioinformatics and Chemistry, Vol Volume 17, Pp 21-32 (2024)

مصطلحات موضوعية: glo-i, cdocker, zinc binding group, tetrazole ring, structure-based drug design., Biology (General), QH301-705.5, Biochemistry, QD415-436

وصف الملف: electronic resource

Relation: https://www.dovepress.com/unraveling-potential-glyoxalase-i-inhibitors-utilizing-structure-based-peer-reviewed-fulltext-article-AABC; https://doaj.org/toc/1178-6949

URL الوصول: https://doaj.org/article/d35a2e39e2884ab68b5d62cba857f44c

المؤلفون: Hathaichanok Chuntakaruk, Kowit Hengphasatporn, Yasuteru Shigeta, Chanat Aonbangkhen, Vannajan Sanghiran Lee, Tanatorn Khotavivattana, Thanyada Rungrotmongkol, Supot Hannongbua

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-17 (2024)

مصطلحات موضوعية: HIV-1 protease, Darunavir analogs, Structure-based drug design, Fragment molecular orbital (FMO), Combined analog generator tool, Medicine, Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/eaf267eba1394fc79446799e308a43b5

المؤلفون: Feifei Fang, Yang Dai, Hao Wang, Yinchun Ji, Xuewu Liang, Xia Peng, Jiyuan Li, Yangrong Zhao, Chunpu Li, Danyi Wang, Yazhou Li, Dong Zhang, Dan Zhang, Meiyu Geng, Hong Liu, Jing Ai, Yu Zhou

المصدر: Acta Pharmaceutica Sinica B, Vol 13, Iss 12, Pp 4918-4933 (2023)

مصطلحات موضوعية: Potential AXL inhibitor, Antitumor activity, Structure-based drug design, Fused-pyrazolone carboxamide derivatives, Antitumor drug development, Therapeutics. Pharmacology, RM1-950

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211383523003854; https://doaj.org/toc/2211-3835

URL الوصول: https://doaj.org/article/d516c2f765514631b7bf774badc1f3ce

المؤلفون: Shafi, Talha

المساهمون: Ford, Robert, Prince, Stephen

مصطلحات موضوعية: structure based drug design, drug translocation, Single residue clamp model, cryo-em, multidrug resistance, P-glycoprotein, ABCG2, Small angle X-ray scattering

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.873871

المؤلفون: Sandip Kumar Baidya, Suvankar Banerjee, Sujay Guti, Tarun Jha, Nilanjan Adhikari

المصدر: European Journal of Medicinal Chemistry Reports, Vol 10, Iss , Pp 100130- (2024)

مصطلحات موضوعية: MMP-8, MMP-8 inhibitor, Cancer, Ligand-based drug design, Structure-based drug design, Pharmacy and materia medica, RS1-441, Other systems of medicine, RZ201-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2772417424000025; https://doaj.org/toc/2772-4174

URL الوصول: https://doaj.org/article/57a2024abeb7440588f688b9fd08eb6e

المؤلفون: Ecenur Cebi, Joohyun Lee, Vinod Kumar Subramani, Nayeon Bak, Changsuk Oh, Kyeong Kyu Kim

المصدر: Frontiers in Molecular Biosciences, Vol 11 (2024)

مصطلحات موضوعية: structure-based drug design, cryo-electron microscopy, drug development, high-resolution, single particle analysis, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2024.1342179/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/53e527e4c07343eca4ca344c878f7bd0

المؤلفون: Gaillard, Natacha, Sharma, Ashwani, Abbaali, Izra, Liu, Tianyang, Shilliday, Fiona, Cook, Alexander D, Ehrhard, Valentin, Bangera, Mamata, Roberts, Anthony J, Moores, Carolyn A, Morrissette, Naomi, Steinmetz, Michel O

المصدر: EMBO Molecular Medicine. 13(11)

مصطلحات موضوعية: Biochemistry and Cell Biology, Biological Sciences, Infectious Diseases, Biodefense, Emerging Infectious Diseases, 2.2 Factors relating to the physical environment, 5.1 Pharmaceuticals, Infection, Good Health and Well Being, Animals, Antiparasitic Agents, Binding Sites, Cell Proliferation, Humans, Microtubules, Parasites, Tubulin, Tubulin Modulators, anti-parasite, microtubules, rational structure-based drug design, species-specific tubulin inhibitor, Medical and Health Sciences, Biochemistry and cell biology

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/6250f876
https://escholarship.org/content/qt6250f876/qt6250f876.pdf

المؤلفون: Zhang, Sheng, Krumberger, Maj, Morris, Michael A, Parrocha, Chelsea Marie T, Kreutzer, Adam G, Nowick, James S

مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, Emerging Infectious Diseases, Lung, Pneumonia & Influenza, Pneumonia, 5.1 Pharmaceuticals, Development of treatments and therapeutic interventions, Generic health relevance, Good Health and Well Being, Antiviral Agents, Binding Sites, Catalytic Domain, Coronavirus 3C Proteases, Drug Design, Drug Discovery, Humans, Protease Inhibitors, Protein Binding, SARS-CoV-2, Software, COVID-19 Drug Treatment, Main protease (M-pro) inhibitor, UCSF Chimera, AutoDock vina, Structure-based drug design, Molecular modeling tutorial, Main protease (M(pro)) inhibitor, Organic Chemistry, Pharmacology and Pharmaceutical Sciences, Medicinal & Biomolecular Chemistry, Pharmacology and pharmaceutical sciences, Medicinal and biomolecular chemistry, Organic chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/7mj1k9tq

المؤلفون: Farah Anjum, Ali Hazazi, Fouzeyyah Ali Alsaeedi, Maha Bakhuraysah, Alaa Shafie, Norah Ali Alshehri, Nahed Hawsawi, Amal Adnan Ashour, Hamsa Jameel Banjer, Afaf Alharthi, Maryam Ishrat Niaz

المصدر: Computation, Vol 12, Iss 8, p 153 (2024)

مصطلحات موضوعية: antimicrobial resistance, molecular dynamic simulation, principal component analysis, salt bridges, WaterSwap, structure-based drug design, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2079-3197/12/8/153; https://doaj.org/toc/2079-3197

URL الوصول: https://doaj.org/article/72cfcf41e4c349b1a180aa615cfcfdce

المؤلفون: Paula Roszczenko-Jasińska, Artur Giełdoń, Dominika Mazur, Marta Spodzieja, Maciej Plichta, Cezary Czaplewski, Wojciech Bal, Elzbieta K. Jagusztyn-Krynicka, Dariusz Bartosik

المصدر: Frontiers in Molecular Biosciences, Vol 10 (2024)

مصطلحات موضوعية: Helicobacter pylori, disulfide bond proteins, Hp0231 oxidoreductase, peptide-based inhibitors, Dsb targeting inhibitors, structure-based drug design, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2023.1335704/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/1b628f976fc34003815c9fe63d50ded5