Results 91 to 100 of about 36,144 (247)

Maximum-likelihood estimation of predictive uncertainty in probabilistic QSAR modeling

, 2009
International audienceQuantitative Structure-Activity Relationships (QSAR) models routinely predict biological activities of interest and the resulting predictions are meaningful only if their uncertainty is properly characterized.
Henegar, Adina, Pery, Alexandre R.R., Alexandre Pery, Mombelli, Enrico, Adina Henegar, Enrico Mombelli   +5 more
core   +1 more source

QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson’s Disease

Journal of Integrative Bioinformatics, 2019
Parkinson’s disease is one of the most common neurodegenerative illnesses in older persons and the leucine-rich repeat kinase 2 (LRRK2) is an auspicious target for its pharmacological treatment. In this work, quantitative structure–activity relationship (
Sebastián-Pérez Víctor, Martínez María Jimena, Gil Carmen, Campillo Nuria Eugenia, Martínez Ana, Ponzoni Ignacio   +5 more
doaj   +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

Evaluating Thiram‐Induced Embryotoxicity Using Integrated In Silico, In Vitro, and Transcriptomic Approaches

Environmental Toxicology, EarlyView.
ABSTRACT Long‐term exposure to low‐dose food contact materials (FCMs) has raised concerns regarding developmental toxicity. In the present study, we prioritized FCMs with potential developmental toxicity using a weight‐of‐evidence computational model, which predicted 127 chemicals to be of high concern.
Chia‐Chi Ho, Chun‐Wei Tung, B. Linju Yen, Chen‐Yi Weng, Ju‐Hsin Hsu, Ming‐Hsien Tsai, Salim Arrokhman, Pinpin Lin   +7 more
wiley   +1 more source

A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA

, 2008
Inhibitors of Catechol-O-Methyltransferase (COMT) play an important role in the treatment of Parkinson's Disease (PD). A new Three-Dimensional Quantitative Structure-Activity Relationship (3-D QSAR) analysis was performed oil 36 previously reported COMT ...
Ai, Chunzhi, Li, Yan, Li, Yanhong, Wang, Yonghua, Yang, Ling   +4 more
core   +1 more source

Pavan, M.; Worth, A.; Netzeva, T. Preliminary analysis of an aquatic toxicity dataset and assessment of QSAR models for narcosis. EUR 21749 EN. European Commission, Joint Research Centre, 2005.

, 2020
The purpose of the analyses presented in this report was to contribute to an evaluation of the possibility of using QSAR predictions for regulatory purposes. To this end QSAR predictions were compared with SIDS test data.

core   +1 more source

Benign by design: A paradigm shift in cosmetic ingredient development

International Journal of Cosmetic Science, EarlyView.
Benign by design strategies enable the creation of biodegradable cosmetic ingredients, reducing environmental persistence while maintaining the intended biological activity. This work compiles design rules and tools to guide the development of more sustainable molecules for the cosmetics industry.
Sandra Mota, Klaus Kümmerer, Isabel Martins de Almeida, Emília Sousa   +3 more
wiley   +1 more source

Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178.

, 2015
Nitrated Polycyclic Aromatic Hydrocarbons (nitro-PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A set of mutagenicity data (TA100) for 48 nitro-PAHs was modeled by the Quantitative Structure-Activity Relationships ...

core   +1 more source