Results 21 to 30 of about 17,150 (158)

A QSTR-Based Expert System to Predict Sweetness of Molecules

Frontiers in Chemistry, 2017
This work describes a novel approach based on advanced molecular similarity to predict the sweetness of chemicals. The proposed Quantitative Structure-Taste Relationship (QSTR) model is an expert system developed keeping in mind the five principles ...
Cristian Rojas, Cristian Rojas, Roberto Todeschini, Davide Ballabio, Andrea Mauri, Viviana Consonni, Piercosimo Tripaldi, Francesca Grisoni   +7 more
doaj   +1 more source

Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach [PDF]

Journal of the Serbian Chemical Society, 2005
The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels.
Pankratov Alexei N., Khmelev Sergei S.
doaj   +1 more source

QSAR and Molecular Docking Studies on Non-Imidazole-Based Histamine H3 Receptor Antagonists [PDF]

Pharmaceutical Sciences, 2020
Background: In the recent years, histamine H3 receptor (H3R) has been receiving increasing attention in pharmacotherapy of neurological disorders.
Maryam Hamzeh-Mivehroud, Zoha Khoshravan-Azar, Siavoush Dastmalchi   +2 more
doaj   +1 more source

Virtual docking screening and QSAR studies to explore AKT and mTOR inhibitors acting on PI3K in cancers

Contemporary Oncology, 2020
The phosphoinositide 3-kinase (PI3K) pathway is an important regulator of cell proliferation and metabolism. PI3K activation initiates a signal transduction cascade, of which the major effectors are the kinases AKT and mTOR.
Ilham Kandoussi, Oussama Benherrif, Wiame Lakhlili, Jamal Taoufik, Azeddine Ibrahimi   +4 more
doaj   +1 more source

Approaches to predict ligands affinity towards translocator protein TSPO 18 kDa in order to create molecules possessing neuropsychotropic activity

Фармакокинетика и Фармакодинамика, 2019
Predict of anxiolytic activity and affinity for the translocator protein (TSPO), compounds in the 1-arylpyrrolo[1,2-a]pyrazine-3-carboxamide series by QSAR (Quantitative structure-activity relationship) and molecular docking was carried out.
N. M. Baraboshkin, A. S. Pantileev, G. V. Mokrov   +2 more
doaj   +1 more source

QSAR Analysis of Natural Lupeol Analogs as Antimalarial agents [PDF]

BIO Web of Conferences
Malaria is an infectious disease that affects millions of people caused by Plasmodium parasite. The growing Plasmodium resistance underscores existing antimalarial drugs and necessities novel antimalarial drugs with high efficiency. Lupeol is a naturally
Rajathei David Mary
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, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against Staphylococcus aureus

Frontiers in Bioscience-Landmark, 2022
Background: Staphylococcus aureus bacterial infections are still a serious health care problem. Therefore, the development of new drugs for these infections is a constant requirement. Quantitative structure–activity relationship (QSAR) methods can assist
Karel Nesměrák, Andrey Toropov, Ilkay Yildiz   +2 more
doaj   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

Autonomous AI‐Driven Design for Skin Product Formulations

Advanced Intelligent Discovery, EarlyView.
This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang, Yongrui Xiao, Chunlin Chen, Dimitrios Tsaoulidis, Kai Yang, Tao Chen   +5 more
wiley   +1 more source