FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4282029885> ?p ?o ?g. }

• W4282029885 endingPage "34" @default.
• W4282029885 startingPage "1" @default.
• W4282029885 abstract "Thromboxane A2 synthase (TXS) is a promising drug target for cardiovascular diseases and cancer. In this work, we conducted a structure-activity relationship (SAR) study on 526 TXS inhibitors for bioactivity prediction. Three types of descriptors (MACCS fingerprints, ECFP4 fingerprints, and MOE descriptors) were utilized to characterize inhibitors, 24 classification models were developed by support vector machine (SVM), random forest (RF), extreme gradient boosting (XGBoost), and deep neural networks (DNN). Then we reduced the number of fingerprints according to the contribution of descriptors to the models, and constructed 16 extra models on simplified fingerprints. In general, Model_4D built by DNN algorithm and 67 bits MACCS fingerprints performs best. The prediction accuracy of the model on the test set is 0.969, and Matthews correlation coefficient (MCC) is 0.936. The distance between compound and model (dSTD-PRO) was used to characterize the application domain of the model. In the test set of Model_4D, dSTD-PRO of 91.5% compounds is lower than the corresponding training set threshold (threshold0.90 = 0.1055), and the accuracy of these compounds is 0.983. In addition, the important descriptors were summarized and further analyzed. It showed that aromatic nitrogenous heterocyclic groups were beneficial to improve the bioactivity of TXS inhibitors." @default.
• W4282029885 created "2022-06-13" @default.
• W4282029885 creator A5008949219 @default.
• W4282029885 creator A5014438103 @default.
• W4282029885 creator A5015565242 @default.
• W4282029885 creator A5045009894 @default.
• W4282029885 creator A5061077451 @default.
• W4282029885 date "2022-06-09" @default.
• W4282029885 modified "2023-10-16" @default.
• W4282029885 title "Classification models and SAR analysis on thromboxane A₂ synthase inhibitors by machine learning methods" @default.
• W4282029885 cites W14052009 @default.
• W4282029885 cites W1570912112 @default.
• W4282029885 cites W1574994167 @default.
• W4282029885 cites W1579818220 @default.
• W4282029885 cites W1604770155 @default.
• W4282029885 cites W1860758192 @default.
• W4282029885 cites W1966377641 @default.
• W4282029885 cites W1967177765 @default.
• W4282029885 cites W1967558736 @default.
• W4282029885 cites W1967645013 @default.
• W4282029885 cites W1973781208 @default.
• W4282029885 cites W1977319687 @default.
• W4282029885 cites W1977340881 @default.
• W4282029885 cites W1978248395 @default.
• W4282029885 cites W1980019773 @default.
• W4282029885 cites W1980567294 @default.
• W4282029885 cites W1981837376 @default.
• W4282029885 cites W1982704073 @default.
• W4282029885 cites W1983667614 @default.
• W4282029885 cites W1987742727 @default.
• W4282029885 cites W1988037271 @default.
• W4282029885 cites W1992634781 @default.
• W4282029885 cites W1993059222 @default.
• W4282029885 cites W1994017131 @default.
• W4282029885 cites W1994852386 @default.
• W4282029885 cites W1996395459 @default.
• W4282029885 cites W1999798000 @default.
• W4282029885 cites W2001902871 @default.
• W4282029885 cites W2002595262 @default.
• W4282029885 cites W2008517160 @default.
• W4282029885 cites W2010524461 @default.
• W4282029885 cites W2010713047 @default.
• W4282029885 cites W2010728727 @default.
• W4282029885 cites W2011366102 @default.
• W4282029885 cites W2011864342 @default.
• W4282029885 cites W2012997543 @default.
• W4282029885 cites W2013675470 @default.
• W4282029885 cites W2014841255 @default.
• W4282029885 cites W2016693231 @default.
• W4282029885 cites W2018068140 @default.
• W4282029885 cites W2018515453 @default.
• W4282029885 cites W2021125735 @default.
• W4282029885 cites W2022695404 @default.
• W4282029885 cites W2023812830 @default.
• W4282029885 cites W2026071977 @default.
• W4282029885 cites W2026967478 @default.
• W4282029885 cites W2027291134 @default.
• W4282029885 cites W2027939001 @default.
• W4282029885 cites W2028733293 @default.
• W4282029885 cites W2029344288 @default.
• W4282029885 cites W2031153947 @default.
• W4282029885 cites W2031972001 @default.
• W4282029885 cites W2032638443 @default.
• W4282029885 cites W2033495141 @default.
• W4282029885 cites W2034742812 @default.
• W4282029885 cites W2038578946 @default.
• W4282029885 cites W2041006445 @default.
• W4282029885 cites W2041862632 @default.
• W4282029885 cites W2042190792 @default.
• W4282029885 cites W2044378325 @default.
• W4282029885 cites W2045228355 @default.
• W4282029885 cites W2047086590 @default.
• W4282029885 cites W2049977547 @default.
• W4282029885 cites W2050926317 @default.
• W4282029885 cites W2051904741 @default.
• W4282029885 cites W2054688126 @default.
• W4282029885 cites W2056802836 @default.
• W4282029885 cites W2056928999 @default.
• W4282029885 cites W2057492140 @default.
• W4282029885 cites W2066273100 @default.
• W4282029885 cites W2066649588 @default.
• W4282029885 cites W2067787982 @default.
• W4282029885 cites W2068973732 @default.
• W4282029885 cites W2071109731 @default.
• W4282029885 cites W2072410689 @default.
• W4282029885 cites W2073455500 @default.
• W4282029885 cites W2073792037 @default.
• W4282029885 cites W2077448213 @default.
• W4282029885 cites W2081783279 @default.
• W4282029885 cites W2082533786 @default.
• W4282029885 cites W2084265446 @default.
• W4282029885 cites W2085281262 @default.
• W4282029885 cites W2087605613 @default.
• W4282029885 cites W2087961622 @default.
• W4282029885 cites W2088921869 @default.
• W4282029885 cites W2090467197 @default.
• W4282029885 cites W2091758060 @default.
• W4282029885 cites W2092296830 @default.

• next