Results 51 to 60 of about 120,290 (264)

Molecular graphics-structural and molecular graphics descriptors in a QSAR study of 17-a-acetoxyprogesterones

Journal of the Brazilian Chemical Society, 2003
Quantitative Structure-Activity Relationship study on 21 oral progestogens, 19 of which are 17-alpha-acetoxyprogesterones, was performed by using Partial Least Squares.
Kiralj Rudolf, Ferreira Márcia M. C.
doaj  

Topological analysis of tetracyanobenzene metal–organic framework

Scientific Reports
Metal–organic frameworks (MOFs) are vital in modern material science, offering unique properties for gas storage, catalysis, and drug delivery due to their highly porous and customizable structures.
Ibrahim Al-Dayel, Muhammad Faisal Nadeem, Meraj Ali Khan   +2 more
doaj   +1 more source

Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM

FEBS Letters, EarlyView.
Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
wiley   +1 more source

Quantitative structure-activity relationship model development for estimating the predicted No-effect concentration of petroleum hydrocarbon and derivatives in the ecological risk assessment

Heliyon
Quantitative structure-activity relationship (QSAR) is a cost-effective solution to directly and accurately estimating the environmental safety thresholds (ESTs) of pollutants in the ecological risk assessment due to the lack of toxicity data.
Jiajia Wei, Lei Tian, Fan Nie, Zhiguo Shao, Zhansheng Wang, Yu Xu, Mei He   +6 more
doaj   +1 more source

RAD50 missense variants differentially affect the DNA damage response and mitotic progression

FEBS Letters, EarlyView.
RAD50 incorporates into the MRN complex and initiates the DNA damage response. Furthermore, RAD50 promotes mitotic progression. RAD50 missense variants capable of forming an MRN complex supported the DNA damage response and mitotic features to different extents in complementation experiments, indicating these functions are separable and might impact ...
Hanna Redeker, Swantje Kebel, Lea Völkening, Anna Vatselia, Louisa Weinhold, Girmay Asgedom, Axel Schambach, Detlev Schindler, Thilo Dörk, Kristine Bousset   +9 more
wiley   +1 more source

Prediction of metabolism and solubility of tablet-form drugs according to the biopharmaceutical drug disposition classification system

ADMET and DMPK
Background and purpose: Prediction of metabolism and solubility of tablet-form drugs is essential in pharmaceutical development, impacting drug efficacy, safety and formulation strategies.
Yaroslava Pushkarova, Galina Zaitseva , Kaouthar Bouaalam   +2 more
doaj   +1 more source

Optimal modeling of anti-breast cancer candidate drugs screening based on multi-model ensemble learning with imbalanced data

Mathematical Biosciences and Engineering, 2023
The imbalanced data makes the machine learning model seriously biased, which leads to false positive in screening of therapeutic drugs for breast cancer.
Juan Zhou, Xiong Li, Yuanting Ma, Zejiu Wu, Ziruo Xie, Yuqi Zhang, Yiming Wei   +6 more
doaj   +1 more source

Rapid Ranking of Heterocycle-Side Chain Stacking Interactions Based on New Molecular Descriptors [PDF]

, 2021
Andrea N. Bootsma
openalex   +1 more source

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source

Mordred: a molecular descriptor calculator

Journal of Cheminformatics, 2018
Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed.
Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita, Tatsuya Takagi   +3 more
doaj   +1 more source