Results 11 to 20 of about 1,944,029 (193)

Cross-Database Characterization of Flavonoids and Phenolic Acids: Integrating Drug-likeness Metrics, Molecular Interactions, and Dietary Sources [PDF]

Molecules
Background: Flavonoids and phenolic acids are recognized for their diverse therapeutic potential, yet their translation into clinical applications remains limited by varying bioavailability and fragmented characterization across databases.
Christmas Maria Vidal de Barros Rêgo, Zafirah Muhammad Rahman, Anna Paula Aguiar, Tatiane Fabiane Ferreira dos Santos, Sergio Senar, Luciana Aparecida Campos, Ovidiu Constantin Baltatu   +6 more
doaj   +3 more sources

Computational design of CDK1 inhibitors with enhanced target affinity and drug-likeness using deep-learning framework [PDF]

Heliyon
Cyclin Dependent Kinase 1 (CDK1) plays a crucial role in cell cycle regulation, and dysregulation of its activity has been implicated in various cancers.
Zuokun Lu, Jiayuan Han, Yibo Ji, Bingrui Li, Aili Zhang   +4 more
doaj   +3 more sources

De novo covalent drug generation with enhanced drug-likeness and safety [PDF]

Communications Biology
Covalent drugs have long played an essential role in therapeutics, yet computational design approaches remain largely confined to virtual screening of existing libraries.
Wenbo Zhang, Tianxiao Liu, Xiaoying Dong, Saisai Sun, Xiaojun Yao, Pengyong Li, Lin Gao   +6 more
doaj   +2 more sources

Drug repositioning for enzyme modulator based on human metabolite-likeness

BMC Bioinformatics, 2017
Background Recently, the metabolite-likeness of the drug space has emerged and has opened a new possibility for exploring human metabolite-like candidates in drug discovery.
Yoon Hyeok Lee, Hojae Choi, Seongyong Park, Boah Lee, Gwan-Su Yi   +4 more
doaj   +2 more sources

Ethyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate: crystal structure, computational analysis, and drug likeness studies [PDF]

BMC Chemistry
The reaction of ethyl 4-chloro-3-oxobutanoate with phenyl isothiocyanate in sodium ethoxide afforded thiophene derivative 4. Single-crystal X-ray diffraction showed space group P-1 with one independent molecule in the asymmetric unit.
Abdullatif Bin Muhsinah, Nabila A. Kheder, Ismail A. Elhaty, Yahia N. Mabkhot   +3 more
doaj   +2 more sources

Prediction of Drug-Likeness Using Deep Autoencoder Neural Networks [PDF]

Frontiers in Genetics, 2018
Due to diverse reasons, most drug candidates cannot eventually become marketed drugs. Developing reliable computational methods for prediction of drug-likeness of candidate compounds is of vital importance to improve the success rate of drug discovery ...
Qiwan Hu, Mudong Feng, Luhua Lai, Luhua Lai, Jianfeng Pei   +4 more
doaj   +2 more sources

Characterizing RNA-binding ligands on structures, chemical information, binding affinity and drug-likeness

RNA Biology, 2023
Recent studies suggest RNAs act as promising drug targets. However, limited development has been achieved in detecting RNA–ligand interactions.
Cong Fan, Xin Wang, Tianze Ling, Yuedong Yang, Huiying Zhao   +4 more
doaj   +2 more sources

Drug-likeness scoring based on unsupervised learning

Chemical Science, 2022
A new quantification method of drug-likeness based on unsupervised learning. The method only uses drug molecules as training set without any non-drug-like molecules.
Kyunghoon Lee, Jinho Jang, Seonghwan Seo, Jaechang Lim, Woo Youn Kim   +4 more
openaire   +4 more sources

DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles [PDF]

Journal of Cheminformatics
Evaluation of chemical drug-likeness is essential for the discovery of high-quality drug candidates while avoiding unwarranted biological and clinical trial costs.
Yaxin Gu, Yimeng Wang, Keyun Zhu, Weihua Li, Guixia Liu, Yun Tang   +5 more
doaj   +2 more sources

Molecular docking studies, drug-likeness and in-silico ADMET prediction of some novel β-Amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives as elevators of p53 protein levels

Scientific African, 2020
Malaria is a killer disease caused by Plasmodium falciparum and is responsible for over a million death annually. Chloroquine, quinine, pyrimethamine, proguanil, artemisinin, atovaquone, and mefloquine are different kinds of drugs employed to treat the ...
Zakari Ya'u Ibrahim, Adamu Uzairu, Gideon Shallangwa, Stephen Abechi   +3 more
doaj   +3 more sources