Zobrazeno 1 - 10
of 30 802
pro vyhledávání: '"VIRTUAL SCREENING"'
Publikováno v:
BMC Chemistry, Vol 18, Iss 1, Pp 1-20 (2024)
Abstract The COVID-19 pandemic has prompted the medical systems of many countries to develop effective treatments to combat the high rate of infection and death caused by the disease. Within the array of proteins found in SARS-CoV-2, the 3 chymotryps
Externí odkaz:
https://doaj.org/article/2c94fa683ec6427788e32f5725d92d8f
Publikováno v:
Open Veterinary Journal, Vol 14, Iss 9, Pp 2192-2214 (2024)
Background: Porcine epidemic diarrhea virus (PEDV) is a recurring coronavirus that causes severe diarrhea in pigs with high mortality and morbidity rates, especially in neonatal pigs. Despite the availability of vaccines, their efficacy is limited ow
Externí odkaz:
https://doaj.org/article/2f3c0bcbe759427c83cd0cc9c1b22bef
Publikováno v:
Big Data Mining and Analytics, Vol 7, Iss 3, Pp 565-576 (2024)
The effectiveness of AI-driven drug discovery can be enhanced by pretraining on small molecules. However, the conventional masked language model pretraining techniques are not suitable for molecule pretraining due to the limited vocabulary size and t
Externí odkaz:
https://doaj.org/article/75dbf0c867db4ba6bab24df45ec47c91
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-11 (2024)
Abstract We here introduce Ensemble Optimizer (EnOpt), a machine-learning tool to improve the accuracy and interpretability of ensemble virtual screening (VS). Ensemble VS is an established method for predicting protein/small-molecule (ligand) bindin
Externí odkaz:
https://doaj.org/article/a62640ae3c944338856352a9a8dabb8d
Publikováno v:
Journal of Pharmacy & Pharmacognosy Research, Vol 12, Iss 5, Pp 881-891 (2024)
Context: Non-Small Cell Lung Cancer (NSCLC) is the most common lung cancer type, with 80-85% prevalence. Usually, NSCLC is treated by chemotherapy and radiotherapy in collaboration with gefitinib or other anticancer drugs. Those treatments have many
Externí odkaz:
https://doaj.org/article/d281cade0a684f1aaf223588fe0723d6
Autor:
Linxiao Wang, Xiaoling Huang, Shidi Xu, Yufeng An, Xinya Lv, Wufu Zhu, Shan Xu, Yuanbiao Tu, Shuhui Chen, Qiaoli Lv, Pengwu Zheng
Publikováno v:
BMC Chemistry, Vol 18, Iss 1, Pp 1-14 (2024)
Abstract Background Facing the significant challenge of overcoming drug resistance in cancer treatment, particularly resistance caused by mutations in epidermal growth factor receptor (EGFR), the aim of our study was to identify potent EGFR inhibitor
Externí odkaz:
https://doaj.org/article/dc1948ba5a58471095b3f8bb7ecc4a8e
Publikováno v:
Chemical and Biological Technologies in Agriculture, Vol 11, Iss 1, Pp 1-21 (2024)
Abstract Background The discovery of new lead compounds with desired properties and biological activity is an excellent challenge in pesticide chemistry. Chloroacetamide are an important class of synthetic herbicides. Results To explore the herbicida
Externí odkaz:
https://doaj.org/article/612f7c64e9ea4c76bd222de6d1aaac4d
Autor:
Anas Shamsi, Mohd Shahnawaz Khan, Dharmendra Kumar Yadav, Moyad Shahwan, Mohammad Furkan, Rizwan Hasan Khan
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract Developing new therapeutic strategies to target specific molecular pathways has become a primary focus in modern drug discovery science. Fibroblast growth factor receptor 2 (FGFR2) is a critical signaling protein involved in various cellular
Externí odkaz:
https://doaj.org/article/949016c0b9af465587dfc868099a92e8
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-15 (2024)
Abstract The performance of molecular docking can be improved by comparing the shape similarity of the flexibly sampled poses against the target proteins’ inverted binding cavities. The effectiveness of these pseudo-ligands or negative image-based
Externí odkaz:
https://doaj.org/article/3cd64d458d6d431f9c13a1b837e2cf8f
Publikováno v:
Jurnal Kimia Sains dan Aplikasi, Vol 27, Iss 7, Pp 336-345 (2024)
In December 2019, the first COVID-19 cases were in Wuhan, China. This case is a global concern and a threat to public health. Based on previous research using molecular docking methods, it was found that flavonoids exhibit strong inhibitory activity
Externí odkaz:
https://doaj.org/article/2a17cb38ae8d4534bb4cec42e56f7776