Results 1 to 10 of about 2,925 (106)
Group‐Based QSAR (G‐QSAR): Mitigating Interpretation Challenges in QSAR [PDF]
QSAR and Combinatorial Science, 2009 AbstractSeveral approaches are widely being used as important tools for drug discovery. These approaches include Hansch method, Free‐Wilson method and conventional 2‐D/3‐D QSAR methods. The Hansch analysis assumes that substituents are independent of each other and does not include explicit interactions of groups.
Subhash Ajmani +2 more
exaly +2 more sources
Molecules, 2023 In this study, we investigated PFAS (per- and polyfluoroalkyl substances) binding potencies to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) α, β, and γ and thyroid hormone receptors (TRs) α and β.
Dominika Kowalska +6 more
doaj +1 more source
A Comparison of “Neural Networks and Multiple Linear Regressions” Models to Describe the Rejection of Micropollutants by Membranes [PDF]
Kemija u Industriji, 2020 A rejection process of organic compounds by nanofiltration and reverse osmosis membranes was modelled using the artificial neural networks. Three feed-forward neural networks based on quantitative structure-activity relationship (QSAR-NN models ...
Yamina Ammi +2 more
doaj +1 more source
An Application of InterCriteria Analysis Approach to Assess the AMMOS Software Platform Outcomes
Biomath, 2022 The experimental procedures of drug design, proven to be time-consuming and costly, are successfully complemented with computer-aided (in silico) approaches nowadays.
Dessislava Jereva +6 more
doaj +1 more source
Molecules, 2022 Quantitative structure–activity relationships (QSAR) are a widely used methodology allowing not only a better understanding of the mechanisms of chemical reactions, including radical scavenging, but also to predict the relevant properties of chemical ...
Petko Alov +2 more
doaj +1 more source
QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools [PDF]
Trends in Pharmaceutical Sciences, 2023 Quantitative structure activity relationships (QSAR) studies, as one of the most important areas in chemometrics, play a fundamental role in predicting the biological activity of new compounds and identifying ligand-receptor interactions.
Pooria Zare, Maryam Sabet, Razieh Sabet
doaj +1 more source
ChemTastesDB: A curated database of molecular tastants
Food Chemistry: Molecular Sciences, 2022 The purpose of this work is the creation of a chemical database named ChemTastesDB that includes both organic and inorganic tastants. The creation, curation pipeline and the main features of the database are described in detail.
Cristian Rojas +5 more
doaj +1 more source
Jurnal Kimia Riset, 2023 Malaria is a serious caused by protozoan parasites such as Plasmodium groups and has fatal consequences for human health. The increase in the resistance of the Plasmodium parasites toward existing antimalarial drugs prompts the exploration of novel ...
Muhammad Akbar S Kurniawan +3 more
doaj +1 more source
Jurnal RESTI (Rekayasa Sistem dan Teknologi Informasi), 2022 Diabetes mellitus is a chronic disease that can occurred to anyone. Up until now, there are no specific drugs that have been found which can completely cure diabetes.
I Kadek Andrean Pramana Putra Pramana +2 more
doaj +1 more source
Journal of Big Data, 2021 Background New dipeptidyl peptidase-4 (DPP-4) inhibitors need to be developed to be used as agents with low adverse effects for the treatment of type 2 diabetes mellitus. This study aims to build quantitative structure-activity relationship (QSAR) models
Alhadi Bustamam +6 more
doaj +1 more source