Results 51 to 60 of about 17,150 (158)

Artificial Intelligence-enabled cheminformatics approaches in Ayurveda-based drug discovery

International Journal of Ayurveda Research
Ayurveda contains a vast and diverse collection of botanicals, minerals, and classical formulations. Each Ayurvedic medicine often includes multiple components that act together on different biological pathways. This holistic approach naturally fits with
Aviral Apurva, Abhimanyu Kumar
doaj   +1 more source

A Comprehensive Study to Compare Different Compound Representations for Predicting Carcinogenicity In Vivo

Journal of Applied Toxicology, EarlyView.
ABSTRACT Carcinogenicity evaluation is a critical component of chemical risk assessment, yet traditional in vivo testing remains time consuming, costly, and ethically challenging. Computational approaches based on machine learning offer promising alternatives, but the relative contributions of different molecular representation strategies for ...
Iuri Barbosa Pereira, Rogerio Salvini, Eloisa Dutra Caldas   +2 more
wiley   +1 more source

Ionic liquids: structure–toxicity relationships, predictive toxicology, and sustainable design

Journal of Chemical Technology &Biotechnology, EarlyView.
Abstract Ionic liquids (ILs) have often been described as green alternatives to conventional solvents because of their negligible vapor pressure and highly tunable properties. However, low volatility does not necessarily translate into environmental safety, as their biological and ecological effects are strongly influenced by molecular structure.
Letícia Zanchet, Letícia Guerreiro da Trindade, Monize Bürck, Gabriela Rosa dos Santos, Matheus Klein, Aryel Heitor Ferreira   +5 more
wiley   +1 more source

Paediatric developmental safety and the ICH E11A extrapolation of safety

British Journal of Clinical Pharmacology, EarlyView.
Gilbert J. Burckart, Susan M. Abdel‐Rahman, Gelareh Abulwerdi, Rebecca Racz, Sherbet Samuels, Dionna J. Green, Lynne P. Yao   +6 more
wiley   +1 more source

Advancing Therapies for Mycobacterial Diseases: From Small Molecules to Host‐Directed Strategies

Medicinal Research Reviews, EarlyView.
ABSTRACT The global burden of multidrug‐resistant tuberculosis (MDR‐TB) and the rising incidence of nontuberculous mycobacterial (NTM) infections highlight the urgent need for innovative therapeutic strategies. Current treatments are prolonged, toxic, and increasingly compromised by resistance and limited diagnostic capacity.
Tânia Silva, Alessandra Aiello, Tonino Alonzi, M. Alice Carvalho, Vladimir Finger, Delia Goletti, Sven Hoffner, Yousra Kherabi, Jan Korabecny, Julia Kulczyńska, Agnieszka Kyzioł, Alicia Lacoma, Filomena Martins, Zorica Nanovic, Sepideh Hosseiniporgham, Martina Hrast Rambaher, Leonardo Antonio Sechi, Daria Smalchuk, Grażyna Stochel, Lydia Tabernero, Nancy L. Tateosian, Violeta Valcheva, Anamarija Zega, Mafalda Sarraguça   +23 more
wiley   +1 more source

Artificial Intelligence‐Driven Natural Product Drug Discovery: From Computational Genome Mining to Clinical Translation

Medicinal Research Reviews, EarlyView.
ABSTRACT Natural products (NPs) have historically yielded numerous therapeutic agents, yet their integration into modern drug discovery has been constrained by chemical complexity, low abundance, laborious dereplication, and limited target annotation.
Antonio Lavecchia
wiley   +1 more source

Artificial Intelligence for Precision Phytomedicine: A Critical Review and the Patient–Product–Mechanism–Response (PPMR) Framework

Phytotherapy Research, EarlyView.
PPMR framework for precision phytomedicine: AI and computational pharmacology for joint patient–product characterization, with staged validation along the evidence continuum (T1–T5). Created in BioRender. Elsagheir, A. M. K. (2026) https://BioRender.com/i9y6l7t.
Mohamed Fared Shawky Mohamed, Ahmed Mohsen Kamal El‐sagheir, Jen Chin Lin, Ming‐Kuem Lin, Yung‐Luen Yu, Jung Chao   +5 more
wiley   +1 more source

Design, synthesis and activity evaluation of tetrahydroisoquinoline‐based programmed cell death ligand 1 inhibitors

Smart Molecules, EarlyView.
Based on a 3D‐quantitative structure‐activity relationship pharmacophore model, structural optimization of Y6 yielded Y7f. Mechanistic studies revealed that Y7f acted as a programmed death receptor 1/programmed cell death ligand 1 (PD‐L1) interaction inhibitor by inducing PD‐L1 dimerization. Y7f restored T‐cell function.
Menglin Yu, Sen Cai, Yanyan Pan, Heshuang Wang, Fengwu Zhang, Aiyu Ma, Shixuan Lv, Xiuhan Guo, Shisheng Wang, Qiling Song, Chunyan Ma, Shuai Wang, Li Zhang, Jian Wang, Qingwei Meng, Yueqing Li   +15 more
wiley   +1 more source

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

P688: VIRTUAL SCREENING PROTOCOL TO IDENTIFY TYROSINE KINASE INHIBITORS WITH A POTENTIAL TO INTERACT WITH P-GLYCOPROTEIN AND TO ACT AS MDR CHEMOSENSITIZERS: A VALIDATION STUDY

HemaSphere, 2022
E. Beleva, I. Tsakovska, P. Alov, T. Pencheva, I. Lessigiarska, I. Pajeva   +5 more
doaj   +1 more source