Results 31 to 40 of about 15,312 (166)
Learned Conformational Space and Pharmacophore Into Molecular Foundational Model
Advanced Science, EarlyView.The Ouroboros model introduces two orthogonal modules within a unified framework that independently learn molecular representations and generate chemical structures. This design enables flexible optimization strategies for each module and faithful structure reconstruction without prompts or noise.
Lin Wang +8 more
wiley +1 more source
ToxicsPer- and polyfluoroalkyl substances (PFAS) are of concern because of their potential thyroid hormone system disruption by binding to human transthyretin (hTTR). However, the amount of experimental data is scarce.
Marco Evangelista +2 more
doaj +1 more source
Discovery of H2 Receptor Antagonists as Colistin Enhancers by Targeting Acid Stress Response
Advanced Science, EarlyView.This study identifies YqgB as a key target for restoring colistin susceptibility in mcr‐positive pathogens under acidic conditions by remodeling phospholipid composition and reducing LPS modification. Deep learning‐based screening reveals H2 receptor antagonists as novel colistin adjuvants. Further investigations indicate that ranitidine and famotidine
Jinju Cai +7 more
wiley +1 more source
BMC Chemistry, 2023 The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for ...
Babak Sokouti, Maryam Hamzeh-Mivehroud
doaj +1 more source
Advanced Science, EarlyView.UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou +4 more
wiley +1 more source
Zhejiang Daxue xuebao. Lixue ban, 2004 釆用半经验AMI量子化学方法计算了两类非甾类终止妊娠化合物的物理化学参数，并用多元线性回归分析法对所研究化合物的代谢强度进行QSAR研究，得到了较好的结果.两个模型互相验证，结果一致，有较高的预测能力.根据所建立的模型，化合物较高的生成热以及主要代谢位置上的前沿电子密度均为代谢的不利因素，这可能与化合物体内代谢历程有关.
HUGui-xiang(胡桂香) +5 more
doaj +1 more source
QSAR-Co-X: an open source toolkit for multitarget QSAR modelling
Journal of Cheminformatics, 2021 Quantitative structure activity relationships (QSAR) modelling is a well-known computational tool, often used in a wide variety of applications. Yet one of the major drawbacks of conventional QSAR modelling is that models are set up based on a limited ...
Amit Kumar Halder +1 more
doaj +1 more source
ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
wiley +1 more source
Jurnal Kimia Sains dan Aplikasi, 2023 Cancer is a disease with fatal consequences; thus, searching for innovative compounds with anticancer properties remains an active pursuit. One of the highly promising candidates is a compound derived from 3-thiocyanato-1H-indoles. However, the number of
Ponco Iswanto +5 more
doaj +1 more source
Advanced Science, EarlyView.This study elucidates how steric hindrance in amines creates a dual effect in CO2 capture: it thermodynamically favors the reaction by shifting the pathway from carbamate to alkyl carbonate formation, increasing capacity and lowering regeneration heat, while simultaneously slightly slowing the kinetics.
Xiaoyi Gao +8 more
wiley +1 more source