Journal articles on the topic 'Cheminformatics and quantitative structure-activity relationships'
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Adl, Ammar, Moustafa Zein, and Aboul Ella Hassanien. "PQSAR: The membrane quantitative structure-activity relationships in cheminformatics." Expert Systems with Applications 54 (July 2016): 219–27. http://dx.doi.org/10.1016/j.eswa.2016.01.051.
Full textJavaid, Muhammad, and Muhammad Imran. "Editorial: Topological investigations of chemical networks." Main Group Metal Chemistry 44, no. 1 (January 1, 2021): 267–69. http://dx.doi.org/10.1515/mgmc-2021-0030.
Full textDustigeer, Ghulam, Haidar Ali, Muhammad Imran Khan, and Yu-Ming Chu. "On multiplicative degree based topological indices for planar octahedron networks." Main Group Metal Chemistry 43, no. 1 (January 1, 2020): 219–28. http://dx.doi.org/10.1515/mgmc-2020-0026.
Full textRizwan, Muhammad, Akhlaq Ahmad Bhatti, Muhammad Javaid, and Fahd Jarad. "Some Bounds on Bond Incident Degree Indices with Some Parameters." Mathematical Problems in Engineering 2021 (July 8, 2021): 1–10. http://dx.doi.org/10.1155/2021/8417486.
Full textZheng, Jialin, Shehnaz Akhter, Zahid Iqbal, Muhammad Kashif Shafiq, Adnan Aslam, Muhammad Ishaq, and Muhammad Aamir. "Irregularity Measures of Subdivision Vertex-Edge Join of Graphs." Journal of Chemistry 2021 (January 18, 2021): 1–12. http://dx.doi.org/10.1155/2021/6673221.
Full textLow, Yen S., Ola Caster, Tomas Bergvall, Denis Fourches, Xiaoling Zang, G. Niklas Norén, Ivan Rusyn, Ralph Edwards, and Alexander Tropsha. "Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome." Journal of the American Medical Informatics Association 23, no. 5 (October 24, 2015): 968–78. http://dx.doi.org/10.1093/jamia/ocv127.
Full textKrawczyk, Bartosz. "Pattern recognition approach to classifying CYP 2C19 isoform." Open Medicine 7, no. 1 (February 1, 2012): 38–44. http://dx.doi.org/10.2478/s11536-011-0120-3.
Full textWang, Ying, Sumaira Hafeez, Shehnaz Akhter, Zahid Iqbal, and Adnan Aslam. "The Generalized Inverse Sum Indeg Index of Some Graph Operations." Symmetry 14, no. 11 (November 8, 2022): 2349. http://dx.doi.org/10.3390/sym14112349.
Full textMumtaz, Hafiza Bushra, Muhammad Javaid, Hafiz Muhammad Awais, and Ebenezer Bonyah. "Topological Indices of Pent-Heptagonal Nanosheets via M-Polynomials." Journal of Mathematics 2021 (November 12, 2021): 1–13. http://dx.doi.org/10.1155/2021/4863993.
Full textBogdanović, Aleksandra, Anita Lazić, Slavica Grujić, Ivica Dimkić, Slaviša Stanković, and Slobodan Petrović. "Characterisation of twelve newly synthesised N-(substituted phenyl)-2-chloroacetamides with QSAR analysis and antimicrobial activity tests." Archives of Industrial Hygiene and Toxicology 72, no. 1 (March 1, 2021): 70–79. http://dx.doi.org/10.2478/aiht-2021-72-3483.
Full textNolte, Tom M., and Willie J. G. M. Peijnenburg. "Aqueous-phase photooxygenation of enes, amines, sulfides and polycyclic aromatics by singlet (a1Δg) oxygen: prediction of rate constants using orbital energies, substituent factors and quantitative structure–property relationships." Environmental Chemistry 14, no. 7 (2017): 442. http://dx.doi.org/10.1071/en17155.
Full textBasketter, D. A. "Quantitative structure-activity relationships." Toxicology in Vitro 3, no. 4 (January 1989): 351–53. http://dx.doi.org/10.1016/0887-2333(89)90044-1.
Full textKumar, Praveen, Chinnappa Apattira Uthaiah, Santhosha Sangapurada Mahantheshappa, Nayak Devappa Satyanarayan, SubbaRao Venkata Madhunapantula, Hulikal Shivashankara Santhosh Kumar, and Rajeshwara Achur. "Antiproliferative potential, quantitative structure-activity relationship, cheminformatic and molecular docking analysis of quinoline and benzofuran derivatives." European Journal of Chemistry 11, no. 3 (September 30, 2020): 223–34. http://dx.doi.org/10.5155/eurjchem.11.3.223-234.2004.
Full textDunn, W. J. "Quantitative structure—activity relationships (QSAR)." Chemometrics and Intelligent Laboratory Systems 6, no. 3 (September 1989): 181–90. http://dx.doi.org/10.1016/0169-7439(89)80083-8.
Full textLIVINGSTONE, D. J. "ChemInform Abstract: Quantitative Structure-Activity Relationships." ChemInform 23, no. 5 (August 22, 2010): no. http://dx.doi.org/10.1002/chin.199205321.
Full textParsons, J. R., and H. A. J. Govers. "Quantitative structure-activity relationships for biodegradation." Ecotoxicology and Environmental Safety 19, no. 2 (April 1990): 212–27. http://dx.doi.org/10.1016/0147-6513(90)90069-h.
Full textSafe, S., T. Sawyer, G. Mason, S. Bandiera, B. Keys, M. Romkes, J. Piskorska-Pliszczynska, B. Zmudzka, and L. Safe. "Polychlorinated dibenzofurans; quantitative structure activity relationships." Chemosphere 14, no. 6-7 (January 1985): 675–83. http://dx.doi.org/10.1016/0045-6535(85)90175-4.
Full textGupta, Satya. "Quantitative Structure-Activity Relationships of Renin Inhibitors." Mini-Reviews in Medicinal Chemistry 3, no. 4 (June 1, 2003): 315–21. http://dx.doi.org/10.2174/1389557033488051.
Full textGupta, Satya P. "Quantitative Structure-Activity Relationships of Antiarrhythmic Drugs." Current Pharmaceutical Design 4, no. 6 (December 1998): 455–68. http://dx.doi.org/10.2174/138161280406221011112729.
Full textChohan, Kamaldeep, Stuart Paine, and Nigel Waters. "Quantitative Structure Activity Relationships in Drug Metabolism." Current Topics in Medicinal Chemistry 6, no. 15 (August 1, 2006): 1569–78. http://dx.doi.org/10.2174/156802606778108960.
Full textNAKAGAWA, Yoshiaki. "Quantitative Structure-Activity Relationships of Molting Inhibitors." Journal of Pesticide Science 21, no. 3 (1996): 363–77. http://dx.doi.org/10.1584/jpestics.21.363.
Full textZakharova, E. A., P. V. Kosterin, and A. A. Shcherbakov. "Quantitative structure-activity relationships for auxin molecules." Biochemical Society Transactions 28, no. 5 (October 1, 2000): A408. http://dx.doi.org/10.1042/bst028a408.
Full textLIU, Qian, Shuichi HIRONO, and Ikuo MORIGUCHI. "Quantitative structure-activity relationships for calmodulin inhibitors." CHEMICAL & PHARMACEUTICAL BULLETIN 38, no. 8 (1990): 2184–89. http://dx.doi.org/10.1248/cpb.38.2184.
Full textSong, Xueqing, Alejandra Zapata, and George Eng. "Organotins and quantitative-structure activity/property relationships." Journal of Organometallic Chemistry 691, no. 8 (April 2006): 1756–60. http://dx.doi.org/10.1016/j.jorganchem.2005.12.003.
Full textTiño, Peter, Ian T. Nabney, Bruce S. Williams, Jens Lösel, and Yi Sun. "Nonlinear Prediction of Quantitative Structure−Activity Relationships." Journal of Chemical Information and Computer Sciences 44, no. 5 (September 2004): 1647–53. http://dx.doi.org/10.1021/ci034255i.
Full textOganesyan, É. T., S. Kh Chomaeva, A. V. Ivchenko, and L. S. Sarkisov. "New parameters in quantitative structure-activity relationships." Pharmaceutical Chemistry Journal 28, no. 10 (October 1994): 759–62. http://dx.doi.org/10.1007/bf02219311.
Full textKoch, Rainer, and Mathias Nagel. "Quantitative structure activity relationships in soil ecotoxicology." Science of The Total Environment 77, no. 2-3 (December 1988): 269–76. http://dx.doi.org/10.1016/0048-9697(88)90062-9.
Full textCartier, A., and J. L. Rivail. "Electronic descriptors in quantitative structure—activity relationships." Chemometrics and Intelligent Laboratory Systems 1, no. 4 (October 1987): 335–47. http://dx.doi.org/10.1016/0169-7439(87)80039-4.
Full textZare-Shahabadi, Vahid. "Quantitative structure–activity relationships of dihydrofolatereductase inhibitors." Medicinal Chemistry Research 25, no. 12 (August 19, 2016): 2787–97. http://dx.doi.org/10.1007/s00044-016-1666-z.
Full textPurcell, William Paul. "Quantitative structure-activity relationships of psychotropic agents." International Journal of Quantum Chemistry 9, S2 (June 18, 2009): 191–96. http://dx.doi.org/10.1002/qua.560090718.
Full textNishimura, Keiichiro, Keiko Hirayama, Takamitsu Kobayashi, Toshio Fujita, and George Holan. "Quantitative structure-activity relationships of insecticidal diphenyldichlorocyclopropanes." Pesticide Biochemistry and Physiology 25, no. 2 (April 1986): 153–62. http://dx.doi.org/10.1016/0048-3575(86)90042-8.
Full textNakagawa, Yoshiaki, Keiichi Izumi, Nobuhiro Oikawa, Akira Kurozumi, Hajime Iwamura, and Toshio Fujita. "Quantitative structure-activity relationships of benzoylphenylurea larvicides." Pesticide Biochemistry and Physiology 40, no. 1 (May 1991): 12–26. http://dx.doi.org/10.1016/0048-3575(91)90045-n.
Full textDearden, John C. "Quantitative structure-activity relationships (QSAR) and odour." Food Quality and Preference 5, no. 1-2 (January 1994): 81–86. http://dx.doi.org/10.1016/0950-3293(94)90011-6.
Full textBarratt, M. D. "Quantitative structure-activity relationships for skin permeability." Toxicology in Vitro 9, no. 1 (February 1995): 27–37. http://dx.doi.org/10.1016/0887-2333(94)00190-6.
Full textSanderson, Hans, and Marianne Thomsen. "Ecotoxicological Quantitative Structure–Activity Relationships for Pharmaceuticals." Bulletin of Environmental Contamination and Toxicology 79, no. 3 (August 16, 2007): 331–35. http://dx.doi.org/10.1007/s00128-007-9249-9.
Full textGorbunov, S. M., Sh M. Yakubov, Zh V. Molodykh, L. A. Kudryavtseva, and I. S. Ryzhkina. "Quantitative structure-activity relationships in substituted orthoaminomethylphenols." Pharmaceutical Chemistry Journal 22, no. 9 (September 1988): 705–8. http://dx.doi.org/10.1007/bf00763668.
Full textHasan, Riaz, Keiichiro Nishimura, and Tamio Ueno. "Quantitative structure-activity relationships of insecticidal pyrazolines." Pesticide Science 42, no. 4 (December 1994): 291–98. http://dx.doi.org/10.1002/ps.2780420406.
Full textHermens, Joop L. M. "Quantitative structure-activity relationships in aquatic toxicology." Pesticide Science 17, no. 3 (June 1986): 287–96. http://dx.doi.org/10.1002/ps.2780170312.
Full textKim, Pilho, Sunhee Kang, Helena I. Boshoff, Jan Jiricek, Margaret Collins, Ramandeep Singh, Ujjini H. Manjunatha, et al. "Structure−Activity Relationships of Antitubercular Nitroimidazoles. 2. Determinants of Aerobic Activity and Quantitative Structure−Activity Relationships." Journal of Medicinal Chemistry 52, no. 5 (March 12, 2009): 1329–44. http://dx.doi.org/10.1021/jm801374t.
Full textRogers, David, and A. J. Hopfinger. "Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships." Journal of Chemical Information and Modeling 34, no. 4 (July 1, 1994): 854–66. http://dx.doi.org/10.1021/ci00020a020.
Full textLuke, Brian T. "Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships." Journal of Chemical Information and Modeling 34, no. 6 (November 1, 1994): 1279–87. http://dx.doi.org/10.1021/ci00022a009.
Full textSchmidt, Thomas, Amal Nour, Sami Khalid, Marcel Kaiser, and Reto Brun. "Quantitative Structure ‒ Antiprotozoal Activity Relationships of Sesquiterpene Lactones." Molecules 14, no. 6 (June 8, 2009): 2062–76. http://dx.doi.org/10.3390/molecules14062062.
Full textHansch, Corwin, and Litai Zhang. "Quantitative Structure-Activity Relationships of Cytochrome P-450." Drug Metabolism Reviews 25, no. 1-2 (January 1993): 1–48. http://dx.doi.org/10.3109/03602539308993972.
Full textHAYAKAWA, Koichi, Akira NAKAYAMA, Hiroaki NISHIKAWA, Akira NAKATA, Shinsuke SANO, and Chinami YOKOTA. "Quantitative Structure-Activity Relationships of Fungicidal N-Phenylformamidoximes." Journal of Pesticide Science 17, no. 1 (1992): 17–25. http://dx.doi.org/10.1584/jpestics.17.17.
Full textPontiki, Eleni, and Dimitra Hadjipavlou-Litina. "Quantitative Structure Activity Relationships (QSARs) on Lipoxygenase Inhibitors." Current Medicinal Chemistry - Anti-Inflammatory & Anti-Allergy Agents 3, no. 2 (June 1, 2004): 139–56. http://dx.doi.org/10.2174/1568014043355375.
Full textFarkas, Orsolya, Judit Jakus, and Károly Héberger. "Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds." Molecules 9, no. 12 (December 31, 2004): 1079–88. http://dx.doi.org/10.3390/91201079.
Full textDearden, J. C. "Partitioning and lipophilicity in quantitative structure-activity relationships." Environmental Health Perspectives 61 (September 1985): 203–28. http://dx.doi.org/10.1289/ehp.8561203.
Full textBasketter, DA, Grace Patlewicz, E. Gimenez-Arnau, and J.-P. Lepoittevin. "P38 Quantitative structure activity relationships for fragrance aldehydes." Contact Dermatitis 50, no. 3 (June 28, 2008): 192. http://dx.doi.org/10.1111/j.0105-1873.2004.0309ft.x.
Full textLivingstone, David J. "Quantitative structure–activity relationships: correlation and similarity methods." Anal. Proc. 31, no. 3 (1994): 107–8. http://dx.doi.org/10.1039/ai9943100107.
Full textYOSHIOKA, YOSHITADA, YOUKI OSE, and TAKAHIKO SATO. "Quantitative structure-activity relationships in Tetrahymena toxicity studies." Eisei kagaku 32, no. 6 (1986): 464–69. http://dx.doi.org/10.1248/jhs1956.32.464.
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