Predictive QSAR modeling workflow, model applicability domains, and virtual screening

A Tropsha, A Golbraikh - Current pharmaceutical design, 2007 - ingentaconnect.com
Quantitative Structure Activity Relationship (QSAR) modeling has been traditionally applied
as an evaluative approach, ie, with the focus on developing retrospective and explanatory …

QSRR: quantitative structure-(chromatographic) retention relationships

R Kaliszan - Chemical reviews, 2007 - ACS Publications
At the current state of development of chemistry, it appears easier to synthesize a compound
with a definite chemical structure than with a certain required property. Usually, reaction …

Quantitative structure–(chromatographic) retention relationships

K Héberger - Journal of chromatography A, 2007 - Elsevier
Since the pioneering works of Kaliszan (R. Kaliszan, Quantitative Structure–
Chromatographic Retention Relationships, Wiley, New York, 1987; and R. Kaliszan …

Genetic influence on variability in human acute experimental pain sensitivity associated with gender, ethnicity and psychological temperament

H Kim, JK Neubert, A San Miguel, K Xu, RK Krishnaraju… - Pain, 2004 - Elsevier
While a variety of cultural, psychological and physiological factors contribute to variability in
both clinical and experimental contexts, the role of genetic factors in human pain sensitivity …

Prediction of self-healing of engineered cementitious composite using machine learning approaches

G Chen, W Tang, S Chen, S Wang, H Cui - Applied Sciences, 2022 - mdpi.com
Engineered cementitious composite (ECC) is a unique material, which can significantly
contribute to self-healing based on ongoing hydration. However, it is difficult to model and …

Meta-analysis of relationships between environmental factors and aboveground biomass in the alpine grassland on the Tibetan Plateau

J Sun, GW Cheng, WP Li - Biogeosciences, 2013 - bg.copernicus.org
The Tibetan Plateau, known as the" world's third pole" for its extremely harsh and fragile
ecological environment, has attracted great attention because of its sensitivity to global …

Quantitative structure retention relationship (QSRR) modelling for Analytes' retention prediction in LC-HRMS by applying different Machine Learning algorithms and …

T Liapikos, C Zisi, D Kodra, K Kademoglou… - … of Chromatography B, 2022 - Elsevier
In metabolomics, retention prediction methods have been developed based on the structural
and physicochemical characteristics of analytes. Such methods employ regression models …

Chemometric-assisted method development in hydrophilic interaction liquid chromatography: a review

M Taraji, PR Haddad, RIJ Amos, M Talebi, R Szucs… - Analytica chimica …, 2018 - Elsevier
With an enormous growth in the application of hydrophilic interaction liquid chromatography
(HILIC), there has also been significant progress in HILIC method development. HILIC is a …

How the structure of per-and polyfluoroalkyl substances (PFAS) influences their binding potency to the peroxisome proliferator-activated and thyroid hormone …

D Kowalska, A Sosnowska, N Bulawska, M Stępnik… - Molecules, 2023 - mdpi.com
In this study, we investigated PFAS (per-and polyfluoroalkyl substances) binding potencies
to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) …

Effect of altitude and soil properties on biomass and plant richness in the grasslands of Tibet, China, and Manang District, Nepal

J Bhandari, Y Zhang - Ecosphere, 2019 - Wiley Online Library
A positive relationship between plant species richness and biomass has often documented
in temperate grassland systems but is still largely lacking in the Himalayan region …