Descriptor properties are often neglected when building 3D-QSAR models. The relevance of correlation and distribution profiles is tested in terms of the models' prediction power. A different approach to filter descriptors prior to variable selection is proposed. Additionally, a protocol for molecular interaction field descriptors selection and model validation is presented. The algorithms and protocols presented are quite simple and enable a different and powerful way to create parsimonious interaction field-based models.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/minf.201000181 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Molecular Mechanisms of Humic Acid in Inhibiting Silica Scaling during Membrane Distillation.
Environ Sci Technol
January 2025
Shandong Key Laboratory of Water Pollution Control and Resource Reuse, School of Environmental Science and Engineering, Shandong University, Qingdao 266237, P. R. China.
Membrane distillation (MD) efficiently desalinizes and treats high-salinity water as well as addresses the challenges in handling concentrated brines and wastewater. However, silica scaling impeded the effectiveness of MD for treating hypersaline water and wastewater. Herein, the effects of humic acid (HA) on silica scaling behavior during MD are systematically investigated.
View Article and Find Full Text PDFMEDIATOR15 destabilizes DELLA protein to promote gibberellin-mediated plant development.
New Phytol
January 2025
Temasek Life Sciences Laboratory, 1 Research Link, National University of Singapore, Singapore, 117604, Singapore.
Mediator, a transcriptional coactivator, regulates plant growth and development by interacting with various transcriptional regulators. MEDIATOR15 (MED15) is a subunit in the Mediator complex potentially involved in developmental control. To uncover molecular functions of Arabidopsis MED15 in development, we searched for its interactors.
View Article and Find Full Text PDFA Multicellular In Vitro Model of the Human Intestine with Immunocompetent Features Highlights Host-Pathogen Interactions During Early Salmonella Typhimurium Infection.
Adv Sci (Weinh)
January 2025
Department for Functional Materials in Medicine and Dentistry, University Hospital Würzburg, Würzburg, Germany.
Studying the molecular basis of intestinal infections caused by enteric pathogens at the tissue level is challenging, because most human intestinal infection models have limitations, and results obtained from animals may not reflect the human situation. Infections with Salmonella enterica serovar Typhimurium (STm) have different outcomes between organisms. 3D tissue modeling of primary human material provides alternatives to animal experimentation, but epithelial co-culture with immune cells remains difficult.
View Article and Find Full Text PDFAminobenzoic Acid Covalently Modified Polyoxotungstates Based on {XW} Clusters with Proton Conductivity Property.
Inorg Chem
January 2025
Henan Key Laboratory of Polyoxometalate Chemistry, College of Chemistry and Molecular Sciences, Henan University, Kaifeng, Henan 475004, P. R. China.
Three cases of aminobenzoic acid hybrid polyoxotungstates, Na(HO)[(HPWO) (OCCHNH)]·7HO (), K(HO)[(AsWO)(OCCHNH)]·4HO (), and [(HN(CH)]Na(HO)[(SbWO) (OCCHNH)]·7HO (), were successfully synthesized. This is the first report of the successful assembly of the hexanuclear {XW} (X = HP, As, or Sb) clusters and organic carboxylic acid (para aminobenzoic acid) ligands. All three hybrids feature a common {XW} unit composed of a six-membered {WO} octahedral ring capped by one {XO} trigonal pyramid.
View Article and Find Full Text PDFDiscovery of Peptidic Siderophore Degradation by Screening Natural Product Profiles in Marine-Derived Bacterial Mono- and Cocultures.
Biochemistry
January 2025
School of Chemistry and Biochemistry, Georgia Institute of Technology, 950 Atlantic Drive, Atlanta, Georgia 30332, United States.
Coral reefs are hotspots of marine biodiversity, which results in the synthesis of a wide variety of compounds with unique molecular scaffolds, and bioactivities, rendering reefs an ecosystem of interest. The chemodiversity stems from the intricate relationships between inhabitants of the reef, as the chemistry produced partakes in intra- and interspecies communication, settlement, nutrient acquisition, and defense. However, the coral reefs are declining at an unprecedented rate due to climate change, pollution, and increased incidence of pathogenic diseases.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!