Results 81 to 90 of about 1,444,758 (235)
Molecular docking and quantitative structure-activity relationships for a series of Trypanosoma cruzi dihydroorotate dehydrogenase inhibitors [PDF]
Brazilian Journal of Pharmaceutical SciencesCaused by the protozoan Trypanosoma cruzi, Chagas disease affects six to seven million people worldwide, mainly in Latin America. The drugs currently available for treating the disease are ineffective during its chronic phase and have serious adverse ...
Gabriela Ciffeli de Jesus +3 more
doaj +1 more source
Macromolecular Materials and Engineering, Volume 311, Issue 9, September 2026.AI is reshaping the design and modeling of organic electrochemical energy materials, from redox‐active molecules to polymer electrolytes. Progress across data‐driven prediction, machine‐learning interatomic potentials, generative models, and agentic workflows is assessed, while persistent challenges in data quality, polymer representation, validation ...
Zhan‐Yun Zhang +7 more
wiley +1 more source
MedComm – Future Medicine, Volume 5, Issue 3, September 2026.IDH mutation is an important event in hematological malignancies. This review systematically integrates the basic mechanism of IDH mutations and combines it with the clinical translation of related research progress. It also discusses the application strategies of IDH inhibitors and feasible research directions, with the aim of providing a theoretical ...
Jinkun Xu, Haiying Bai, Lijuan Hu
wiley +1 more source
A Review of 3D-QSAR in Drug Design [PDF]
Journal of the Chosun Natural Science, 2012 Quantitative structure-activity relationship (QSAR) methodologies have been applied for many years, to correlate the relationship between physicochemical properties of chemical substances and their biological activities to generate a statistical model for prediction of the activities of new chemical entities.
openaire +1 more source
Molecular Informatics, Volume 45, Issue 9, September 2026.A literature review of QSPR approaches to predict jet fuel properties. It exposes the fundamental principles of QSPR and illustrates pure‐compound QSPR through examples of applications for jet fuel components. Mixture‐QSPR (M‐QSPR) modeling specificities are addressed: mixtures representation, design of descriptors for mixtures, and impact on internal ...
Erik Yeghyan +3 more
wiley +1 more source
3D Consortium: Creation, scientific use and archiving of 3D data for Humanities and Social Sciences
, 2020 "Dariah annual Event 23- 24 mai 2018. The 3D Consortium, accredited in 2014 by Huma-Num, brings together eleven partners working in the field of archaeology and cultural heritage and who already have experience of using 3D technologies and producing 3D ...
Consortium 3D SHS Team
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PLoS ONE, 2019 Safety pharmacology screening against a wide range of unintended vital targets using in vitro assays is crucial to understand off-target interactions with drug candidates.
Fan Fan +3 more
doaj +1 more source
ChemistrySelect, Volume 11, Issue 33, 1 September 2026.This narrative review analyzes DENV molecular targets, including structural proteins (C, prM/M, E), non‐structural components (NS1NS5), and host factors, alongside small‐molecule candidates in preclinical and clinical phases. Owing to high structural conservation, the NS2B‐NS3 protease and NS5 (RdRp/MTase) remain primary drug discovery focuses, while ...
Aryane Lucia da Silva Aguiar De Oliveira +8 more
wiley +1 more source
ChemMedChem, Volume 21, Issue 16, 27 August 2026.Can an amide analog retain the high potency of the classic urea motif in soluble epoxide hydrolase inhibitors? Through a single unconventional switch, the introduction of the underexplored pentafluorosulfanyl group into an amide analog of TPPU, the authors restored high inhibitory potency.
Alba López‐Ruiz +17 more
wiley +1 more source
Conservatoire National de données 3D
, 2020 " Le Conservatoire National des Données 3D SHS est un environnement de sauvegarde sécurisé pour les données 3D, soutenu par Huma-Num. .
Consortium 3D SHS Team
core