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Quantitative Structure–Activity Relationship
Quantitative Structure–Activity Relationship (QSAR), or Hubungan Kuantitatif Struktur dan Aktivitas (HKSA), is a computational approach in medicinal chemistry used to understand the relationship between the chemical structure of compounds and their ...
Vioni Yulianti
core +7 more sources
Ligand‐dependent transcriptional heterogeneity in cell cycle gene expression delays G1/S entry
FEBS Letters, EarlyView.EGF and HRG induce distinct G1/S progression programs in ErbB2‐amplified BT474 breast cancer cells. Despite activating the potent ErbB2–ErbB3 heterodimer, HRG does not accelerate cell‐cycle entry. Instead, EGF promotes earlier restriction‐point passage via ERK–FOS signaling, whereas HRG activates the AKT–MYC axis, driving transcriptional heterogeneity ...
Ririn Rahmala Febri +5 more
wiley +1 more source
Minimum total irregularity index of tricyclic graphs
Kuwait Journal of Science, 2023 The quantitative characterization of the topological structures of irregular graphs has been demonstrated through several irregularity measures. In the literature, not only different chemical and physical properties can be well comprehended but also ...
Hassan Ahmed, Akhlaq Ahmad Bhatti
doaj +1 more source
FEBS Letters, EarlyView.Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell +2 more
wiley +1 more source
Quantitative structure-property relationship models [PDF]
, 2015 Preliminarna procjena određenih kemijskih svojstava bez direktne sinteze spoja igra vrlo važnu ulogu u modernoj kemiji. Takva evaluacija smanjuje troškove razvoja novih spojeva potiskujući teoretski neuspješne kandidate koji bi morali biti pripremljeni i
Nikolaš, Ljubica
core +1 more source
‘Guide and Prejudice’— How Argonautes recognize targets across domains of life
FEBS Letters, EarlyView.Argonaute proteins use short nucleic‐acid guides to locate and regulate specific targets across all domains of life. Despite striking diversity—from human gene silencing to bacterial immune defence—all Argonautes share a conserved three‐stage recognition logic: guide‐directed sampling, progressive target pairing with a conformational checkpoint and ...
Jack P. K. Bravo
wiley +1 more source
Quantitative Structure-Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids [PDF]
, 2008 Article discussing quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic ...
Katritzky, Alan R. +13 more
core +1 more source
Chiral separation of chloroalkanes with the chromatographic column onboard Martian rovers
FEBS Letters, EarlyView.Computer image of the Rosalind Franklin Rover of ESA's ExoMars mission. ExoMars is scheduled to land on planet Mars in Oxia Planum in 2029. This area represents an interesting spot to look for biosignatures. Investigations of ExoMars include measurement on molecular chirality. We show that chiral chloroalkanes, that have been identified on Mars, can be
Asma Merzougui +4 more
wiley +1 more source
A GNN-Based QSPR Model for Surfactant Properties
Colloids and InterfacesSurfactants are among the most versatile molecules in the chemical industry because they can self-assemble in bulk solutions and at interfaces. Predicting the properties of surfactant solutions, such as their critical micelle concentration (CMC ...
Seokgyun Ham +4 more
doaj +1 more source
, 2016 Quantitative structure-property relationships (QSPR) between the structure of dyes and the discoloration rate of dyes were established to predict the discoloration rate of dyes in catalytic wet air oxidation (CWAO) process. The DFT-based quantum chemical
Zhu, Run-liang +4 more
core +1 more source