Prediction reliability of QSAR models: an overview of various validation tools

P De, S Kar, P Ambure, K Roy - Archives of Toxicology, 2022 - Springer
The reliability of any quantitative structure–activity relationship (QSAR) model depends on
multiple aspects such as the accuracy of the input dataset, selection of significant …

XGraphBoost: extracting graph neural network-based features for a better prediction of molecular properties

D Deng, X Chen, R Zhang, Z Lei… - Journal of chemical …, 2021 - ACS Publications
Determining the properties of chemical molecules is essential for screening candidates
similar to a specific drug. These candidate molecules are further evaluated for their target …

Secchi Depth estimation for optically-complex waters based on spectral angle mapping-derived water classification using Sentinel-2 data

Y Zhou, H Liu, B He, X Yang, Q Feng… - … Journal of Remote …, 2021 - Taylor & Francis
Classification-based methods for estimating water quality parameter (WQP) using remote
sensing have shown great application potential in inland waters. Water classification …

Accurate prediction of epigenetic multi-targets with graph neural network-based feature extraction

Y Wang, J Qi, X Chen - International Journal of Molecular Sciences, 2022 - mdpi.com
Epigenetics, referring to genetic modifications that change gene expression, but which are
not encoded in DNA, has been shown to be related to oncology, with the potential to …

Immune network technology on the basis of random forest algorithm for computer-aided drug design

G Samigulina, S Zarina - … 5th International Work-Conference, IWBBIO 2017 …, 2017 - Springer
The article is devoted to immune network technology of new drugs sulfonamides properties
prediction based on chemical structural information processing using the descriptor …

Квантово-химический анализ взаимодействия алкиларилсульфонамидов с α-карбоангидразой hCA II

ЕН Крылов, ЛВ Вирзум - Бутлеровские сообщения, 2021 - elibrary.ru
Произведен квантово-химический расчет ряда алкилзамещенных
бензолсульфониламидов на уровне теории DFT M06/6-311++ G**(SMD) для …

Prediction of biological activity of compounds containing a 1, 3, 5-triazinyl sulfonamide scaffold by artificial neural networks using simple molecular descriptors

E Havránková, EM Pena-Mendez, J Csöllei… - Bioorganic Chemistry, 2021 - Elsevier
Simple molecular descriptors of extensive series of 1, 3, 5-triazinyl sulfonamide derivatives,
based on the structure of sulfonamides and their physicochemical properties, were designed …

Computational Prediction of Spiropyrazoline Derivatives as Potential Acetylcholinesterase Inhibitors for Alzheimer's Disease Treatment

MAE Alaouy, M Alaqarbeh, SE Bahi… - Russian Journal of …, 2024 - Springer
Abstract Objective: Acetylcholinesterase (AChE) is a crucial enzyme in the nervous system
that catalyzes the degradation of acetylcholine, a neurotransmitter. Its primary role is to …

Study on the Relationship between Blueberry Soil and Leaf in Southern China-Based on MLR-PCA Prediction Model.

J Li, MY Wang, G Chen, L Wu, M Zhang - Ekoloji Dergisi, 2018 - search.ebscohost.com
This paper selects six blueberry varieties from Miluo City as the sample, constructs MLR-
Principal Component Prediction Model for Soil and Leaf Nutrients, studies deeply the …

[PDF][PDF] КВАНТОВО-ХИМИЧЕСКИЙ АНАЛИЗ ВЗАИМОДЕЙСТВИЯ АРИЛСУЛЬФОНАМИДОВ С КАРБОАНГИДРАЗОЙ

ЕН Крылов, ЛВ Вирзум - Вестник Ивановского государственного …, 2020 - ivanovo.ac.ru
Ингибирование α-карбоангидразы алкилзамещенными фенилсульфониламидами
определяется в большей степени взаимодействием алкильных заместителей с …