Journal articles on the topic 'In silico drug prediction'
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Dmitriev, Alexander V., Anastassia V. Rudik, Dmitry A. Karasev, Pavel V. Pogodin, Alexey A. Lagunin, Dmitry A. Filimonov, and Vladimir V. Poroikov. "In Silico Prediction of Drug–Drug Interactions Mediated by Cytochrome P450 Isoforms." Pharmaceutics 13, no. 4 (April 13, 2021): 538. http://dx.doi.org/10.3390/pharmaceutics13040538.
Full textHutter, M. "In Silico Prediction of Drug Properties." Current Medicinal Chemistry 16, no. 2 (January 1, 2009): 189–202. http://dx.doi.org/10.2174/092986709787002736.
Full textGhislat, Ghita, Taufiq Rahman, and Pedro J. Ballester. "Identification and Validation of Carbonic Anhydrase II as the First Target of the Anti-Inflammatory Drug Actarit." Biomolecules 10, no. 11 (November 19, 2020): 1570. http://dx.doi.org/10.3390/biom10111570.
Full textParanjpe, Pankaj V., George M. Grass, and Patrick J. Sinko. "In Silico Tools for Drug Absorption Prediction." American Journal of Drug Delivery 1, no. 2 (2003): 133–48. http://dx.doi.org/10.2165/00137696-200301020-00005.
Full textCarbonell, Pablo, and Jean-Yves Trosset. "Overcoming drug resistance through in silico prediction." Drug Discovery Today: Technologies 11 (March 2014): 101–7. http://dx.doi.org/10.1016/j.ddtec.2014.03.012.
Full textDmitriev, Alexander V., Alexey A. Lagunin, Dmitry А. Karasev, Anastasia V. Rudik, Pavel V. Pogodin, Dmitry A. Filimonov, and Vladimir V. Poroikov. "Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes." Current Topics in Medicinal Chemistry 19, no. 5 (April 18, 2019): 319–36. http://dx.doi.org/10.2174/1568026619666190123160406.
Full textSharma, S., K. Daniel, V. Daniel, and L. Sharma. "IN-SILICO PRELIMINARY DOCKING SCREENING OF SOME ANTI-ALZHEIMER DRUGS." INDIAN DRUGS 53, no. 06 (June 28, 2016): 74–79. http://dx.doi.org/10.53879/id.53.06.10429.
Full textDewulf, Pieter, Michiel Stock, and Bernard De Baets. "Cold-Start Problems in Data-Driven Prediction of Drug–Drug Interaction Effects." Pharmaceuticals 14, no. 5 (May 2, 2021): 429. http://dx.doi.org/10.3390/ph14050429.
Full textWang, Xiao, Chen, and Wang. "In Silico Prediction of Drug-Induced Liver Injury Based on Ensemble Classifier Method." International Journal of Molecular Sciences 20, no. 17 (August 22, 2019): 4106. http://dx.doi.org/10.3390/ijms20174106.
Full textAndrade, Carolina, Diego Silva, and Rodolpho Braga. "In silico Prediction of Drug Metabolism by P450." Current Drug Metabolism 15, no. 5 (November 26, 2014): 514–25. http://dx.doi.org/10.2174/1389200215666140908102530.
Full textYao, Xin-Qiu, Shashank Jariwala, and Barry J. Grant. "In Silico Prediction of HLA-Associated Drug Hypersensitivity." Biophysical Journal 112, no. 3 (February 2017): 293a—294a. http://dx.doi.org/10.1016/j.bpj.2016.11.1590.
Full textLudin, Philipp, Ben Woodcroft, Stuart A. Ralph, and Pascal Mäser. "In silico prediction of antimalarial drug target candidates." International Journal for Parasitology: Drugs and Drug Resistance 2 (December 2012): 191–99. http://dx.doi.org/10.1016/j.ijpddr.2012.07.002.
Full textIslam, Rainul, Sumit Maji, Souparna Kabiraj, Umme Habib, Rohan Pal, Somenath Bhattacharya, Soumallya Chakraborty, and Dr Arin Bhattacharjee. "Role of in silico Drug Design in Pharmaceutical Sciences." International Journal for Research in Applied Science and Engineering Technology 10, no. 5 (May 31, 2022): 2358–67. http://dx.doi.org/10.22214/ijraset.2022.42836.
Full textAni R, Anand P S, Sreenath B, and Deepa O S. "In Silico Prediction Tool for Drug-likeness of Compounds based on Ligand Based Screening." International Journal of Research in Pharmaceutical Sciences 11, no. 4 (October 6, 2020): 6273–81. http://dx.doi.org/10.26452/ijrps.v11i4.3310.
Full textChi, Cheng-Ting, Ming-Han Lee, Ching-Feng Weng, and Max K. Leong. "In Silico Prediction of PAMPA Effective Permeability Using a Two-QSAR Approach." International Journal of Molecular Sciences 20, no. 13 (June 28, 2019): 3170. http://dx.doi.org/10.3390/ijms20133170.
Full textVilar, Santiago, Eduardo Sobarzo-Sanchez, Lourdes Santana, and Eugenio Uriarte. "Ligand and Structure-based Modeling of Passive Diffusion through the Blood-Brain Barrier." Current Medicinal Chemistry 25, no. 9 (March 29, 2018): 1073–89. http://dx.doi.org/10.2174/0929867324666171106163742.
Full textRefsgaard, Hanne H. F., Berith F. Jensen, Inge Thøger Christensen, Nina Hagen, and Per B. Brockhoff. "In silico prediction of cytochrome P450 inhibitors." Drug Development Research 67, no. 5 (2006): 417–29. http://dx.doi.org/10.1002/ddr.20108.
Full textCheng, Ailan. "In Silico Prediction of Hepatotoxicity." Current Computer Aided-Drug Design 5, no. 2 (June 1, 2009): 122–27. http://dx.doi.org/10.2174/157340909788451883.
Full textTriveni, S., C. Naresh Babu, E. Bhargav, and M. Vijaya Jyothi. "in silico Design, ADME Prediction, Molecular Docking, Synthesis of Novel Triazoles, Indazoles & Aminopyridines and in vitro Evaluation of Antitubercular Activity." Asian Journal of Chemistry 32, no. 11 (2020): 2713–21. http://dx.doi.org/10.14233/ajchem.2020.22790.
Full textPiñeiro-Yáñez, Elena, María José Jiménez-Santos, Gonzalo Gómez-López, and Fátima Al-Shahrour. "In Silico Drug Prescription for Targeting Cancer Patient Heterogeneity and Prediction of Clinical Outcome." Cancers 11, no. 9 (September 13, 2019): 1361. http://dx.doi.org/10.3390/cancers11091361.
Full textWiniwarter, Susanne, Ernst Ahlberg, Edmund Watson, Ioana Oprisiu, Mickael Mogemark, Tobias Noeske, and Nigel Greene. "In silico ADME in drug design – enhancing the impact." ADMET and DMPK 6, no. 1 (March 25, 2018): 15. http://dx.doi.org/10.5599/admet.6.1.470.
Full textHe, Shuaibing, Tianyuan Ye, Ruiying Wang, Chenyang Zhang, Xuelian Zhang, Guibo Sun, and Xiaobo Sun. "An In Silico Model for Predicting Drug-Induced Hepatotoxicity." International Journal of Molecular Sciences 20, no. 8 (April 17, 2019): 1897. http://dx.doi.org/10.3390/ijms20081897.
Full textTran, Thi Tuyet Van, Hilal Tayara, and Kil To Chong. "Recent Studies of Artificial Intelligence on In Silico Drug Distribution Prediction." International Journal of Molecular Sciences 24, no. 3 (January 17, 2023): 1815. http://dx.doi.org/10.3390/ijms24031815.
Full textZhang, Tao, Qi Chen, Li Li, Limin Angela Liu, and Dong-Qing Wei. "In Silico Prediction of Cytochrome P450-Mediated Drug Metabolism." Combinatorial Chemistry & High Throughput Screening 14, no. 5 (June 1, 2011): 388–95. http://dx.doi.org/10.2174/138620711795508412.
Full textCheng, Feixiong, Weihua Li, Xichuan Wang, Yadi Zhou, Zengrui Wu, Jie Shen, and Yun Tang. "Adverse Drug Events: Database Construction and in Silico Prediction." Journal of Chemical Information and Modeling 53, no. 4 (April 8, 2013): 744–52. http://dx.doi.org/10.1021/ci4000079.
Full textKatara, Pramod, Atul Grover, Himani Kuntal, and Vinay Sharma. "In silico prediction of drug targets in Vibrio cholerae." Protoplasma 248, no. 4 (December 21, 2010): 799–804. http://dx.doi.org/10.1007/s00709-010-0255-0.
Full textKokate, Amit, Xiaoling Li, Paul J. Williams, Parminder Singh, and Bhaskara R. Jasti. "In Silico Prediction of Drug Permeability Across Buccal Mucosa." Pharmaceutical Research 26, no. 5 (January 30, 2009): 1130–39. http://dx.doi.org/10.1007/s11095-009-9831-4.
Full textDharani, J., and S. Ravi. "in silico ADMET Screening of Compounds Present in Cyanthillium cinereum (L.) H. Rob." Asian Journal of Chemistry 32, no. 6 (2020): 1421–26. http://dx.doi.org/10.14233/ajchem.2020.22569.
Full textLee, Ming-Han, Giang Huong Ta, Ching-Feng Weng, and Max K. Leong. "In Silico Prediction of Intestinal Permeability by Hierarchical Support Vector Regression." International Journal of Molecular Sciences 21, no. 10 (May 19, 2020): 3582. http://dx.doi.org/10.3390/ijms21103582.
Full textYeh, Shan-Ju, Ruoqiao Chen, Jing Xing, Mengying Sun, Ke Liu, Shreya Paithankar, Jiayu Zhou, and Bin Chen. "Abstract 1927: Transcell: In silico characterization of genomic landscape and cellular responses from gene expressions through a two-step transfer learning." Cancer Research 82, no. 12_Supplement (June 15, 2022): 1927. http://dx.doi.org/10.1158/1538-7445.am2022-1927.
Full textAgamah, Francis E., Gaston K. Mazandu, Radia Hassan, Christian D. Bope, Nicholas E. Thomford, Anita Ghansah, and Emile R. Chimusa. "Computational/in silico methods in drug target and lead prediction." Briefings in Bioinformatics 21, no. 5 (November 10, 2019): 1663–75. http://dx.doi.org/10.1093/bib/bbz103.
Full textDaoud, Nour El-Huda, Pobitra Borah, Pran Kishore Deb, Katharigatta N. Venugopala, Wafa Hourani, Muhammed Alzweiri, Sanaa K. Bardaweel, and Vinod Tiwari. "ADMET Profiling in Drug Discovery and Development: Perspectives of In Silico, In Vitro and Integrated Approaches." Current Drug Metabolism 22, no. 7 (September 14, 2021): 503–22. http://dx.doi.org/10.2174/1389200222666210705122913.
Full textRobles-Loaiza, Alberto A., Edgar A. Pinos-Tamayo, Bruno Mendes, Josselyn A. Ortega-Pila, Carolina Proaño-Bolaños, Fabien Plisson, Cátia Teixeira, Paula Gomes, and José R. Almeida. "Traditional and Computational Screening of Non-Toxic Peptides and Approaches to Improving Selectivity." Pharmaceuticals 15, no. 3 (March 8, 2022): 323. http://dx.doi.org/10.3390/ph15030323.
Full textPetito, Emilio S., David J. R. Foster, Michael B. Ward, and Matthew J. Sykes. "Molecular Modeling Approaches for the Prediction of Selected Pharmacokinetic Properties." Current Topics in Medicinal Chemistry 18, no. 26 (January 24, 2019): 2230–38. http://dx.doi.org/10.2174/1568026619666181220105726.
Full textCipriani, Claudia, Maria Pires Pacheco, Ali Kishk, Maryem Wachich, Daniel Abankwa, Elisabeth Schaffner-Reckinger, and Thomas Sauter. "Bruceine D Identified as a Drug Candidate against Breast Cancer by a Novel Drug Selection Pipeline and Cell Viability Assay." Pharmaceuticals 15, no. 2 (January 31, 2022): 179. http://dx.doi.org/10.3390/ph15020179.
Full textChipofya, Mapopa, Hilal Tayara, and Kil To Chong. "Drug Therapeutic-Use Class Prediction and Repurposing Using Graph Convolutional Networks." Pharmaceutics 13, no. 11 (November 10, 2021): 1906. http://dx.doi.org/10.3390/pharmaceutics13111906.
Full textClark, David E. "In silico prediction of blood–brain barrier permeation." Drug Discovery Today 8, no. 20 (October 2003): 927–33. http://dx.doi.org/10.1016/s1359-6446(03)02827-7.
Full textSun, Pingping, Sijia Guo, Jiahang Sun, Liming Tan, Chang Lu, and Zhiqiang Ma. "Advances in In-silico B-cell Epitope Prediction." Current Topics in Medicinal Chemistry 19, no. 2 (March 28, 2019): 105–15. http://dx.doi.org/10.2174/1568026619666181130111827.
Full textLin, Jiaying, Min Li, Wenyao Mak, Yufei Shi, Xiao Zhu, Zhijia Tang, Qingfeng He, and Xiaoqiang Xiang. "Applications of In Silico Models to Predict Drug-Induced Liver Injury." Toxics 10, no. 12 (December 14, 2022): 788. http://dx.doi.org/10.3390/toxics10120788.
Full textIsogai, Hideto, and Noriaki Hirayama. "In Silico Prediction of Interactions between Site II on Human Serum Albumin and Profen Drugs." ISRN Pharmaceutics 2013 (March 6, 2013): 1–8. http://dx.doi.org/10.1155/2013/818364.
Full textPanyatip, Panyada, Nadtanet Nunthaboot, and Ploenthip Puthongking. "In Silico ADME, Metabolism Prediction and Hydrolysis Study of Melatonin Derivatives." International Journal of Tryptophan Research 13 (January 2020): 117864692097824. http://dx.doi.org/10.1177/1178646920978245.
Full textWu, Yu-Wen, Giang Huong Ta, Yi-Chieh Lung, Ching-Feng Weng, and Max K. Leong. "In Silico Prediction of Skin Permeability Using a Two-QSAR Approach." Pharmaceutics 14, no. 5 (April 28, 2022): 961. http://dx.doi.org/10.3390/pharmaceutics14050961.
Full textIslam, Sk Mazharul, Sk Md Mosaddek Hossain, and Sumanta Ray. "DTI-SNNFRA: Drug-target interaction prediction by shared nearest neighbors and fuzzy-rough approximation." PLOS ONE 16, no. 2 (February 19, 2021): e0246920. http://dx.doi.org/10.1371/journal.pone.0246920.
Full textBruno, Agostino, Gabriele Costantino, Luca Sartori, and Marco Radi. "The In Silico Drug Discovery Toolbox: Applications in Lead Discovery and Optimization." Current Medicinal Chemistry 26, no. 21 (September 19, 2019): 3838–73. http://dx.doi.org/10.2174/0929867324666171107101035.
Full textGüneş, Serdar Sinan, Çağrı Yeşil, Enise Ece Gurdal, Emin Erkan Korkmaz, Mine Yarım, Ahmet Aydın, and Hande Sipahi. "Primum non nocere: In silico prediction of adverse drug reactions of antidepressant drugs." Computational Toxicology 18 (May 2021): 100165. http://dx.doi.org/10.1016/j.comtox.2021.100165.
Full textHuang, Shuheng, Linxin Chen, Hu Mei, Duo Zhang, Tingting Shi, Zuyin Kuang, Yu Heng, Lei Xu, and Xianchao Pan. "In Silico Prediction of the Dissociation Rate Constants of Small Chemical Ligands by 3D-Grid-Based VolSurf Method." International Journal of Molecular Sciences 21, no. 7 (April 2, 2020): 2456. http://dx.doi.org/10.3390/ijms21072456.
Full textvan de Waterbeemd, Han, and Eric Gifford. "ADMET in silico modelling: towards prediction paradise?" Nature Reviews Drug Discovery 2, no. 3 (March 2003): 192–204. http://dx.doi.org/10.1038/nrd1032.
Full textMoroy, Gautier, Virginie Y. Martiny, Philippe Vayer, Bruno O. Villoutreix, and Maria A. Miteva. "Toward in silico structure-based ADMET prediction in drug discovery." Drug Discovery Today 17, no. 1-2 (January 2012): 44–55. http://dx.doi.org/10.1016/j.drudis.2011.10.023.
Full textCristini, V., H. Frieboes, and J. Fruehauf. "Predictive computer simulations of tumor drug response demonstrate that 3-D hypoxic gradients significantly increase drug resistance." Journal of Clinical Oncology 24, no. 18_suppl (June 20, 2006): 2071. http://dx.doi.org/10.1200/jco.2006.24.18_suppl.2071.
Full textLong, Yahui, Min Wu, Yong Liu, Chee Keong Kwoh, Jiawei Luo, and Xiaoli Li. "Ensembling graph attention networks for human microbe–drug association prediction." Bioinformatics 36, Supplement_2 (December 2020): i779—i786. http://dx.doi.org/10.1093/bioinformatics/btaa891.
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