Results 131 to 140 of about 59,986 (298)

Predictive modeling for physicochemical properties of $$\beta$$ -lactam antibiotics through eigenvalue based topological indices and non linear regression techniques

Scientific Reports
In this work, a quantitative structure property relationship analysis is performed for selected $$\beta$$ -lactam antibiotics using eigenvalue based spectral descriptors derived from molecular graph representations.
A. Yuvaraj, G. Kalaimurugan, R. Thamizhmaran, M. Mubeen Tajudeen, Rodrigo Colnago Contreras   +4 more
doaj   +1 more source

Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood-Brain Barrier of Quercetin Analogues. [PDF]

Int J Mol Sci, 2023
Pavlović N, Milošević Sopta N, Mitrović D, Zaklan D, Tomas Petrović A, Stilinović N, Vukmirović S.   +6 more
europepmc   +1 more source

Comparing descriptors for molecular clusters in unsupervised learning [PDF]

, 2020
This thesis is about exploring descriptors for atmospheric molecular clusters. Descriptors are needed for applying machine learning methods for molecular systems.
Jääskeläinen, Matias
core  

Degradation mechanism of the von Willebrand factor A2 domain by nattokinase

FEBS Letters, EarlyView.
Nattokinase, a natto‐derived protease, exhibits potent antithrombotic effects. This study demonstrates that nattokinase directly cleaves the von Willebrand factor (vWF) A2 domain in vitro. Unlike the native regulator ADAMTS13, nattokinase degrades folded vWF independently of shear stress.
Ryuichi Hyakumoto, Masatomo So, Ayako Furukawa, Kenji Sugase   +3 more
wiley   +1 more source

Predictive Models Based on Molecular Images and Molecular Descriptors for Drug Screening. [PDF]

ACS Omega, 2023
Mamada H, Takahashi M, Ogino M, Nomura Y, Uesawa Y.   +4 more
europepmc   +1 more source

Chemical Informatics Functionality in R

The flexibility and scope of the R programming environment has made it a popular choice for statistical modeling and scientific prototyping in a number of fields.
Rajarshi Guha
core  

Physicochemical molecular descriptors.

, 2016
Summary of the values of eight physicochemical molecular descriptors, calculated using the Molecular Operating Environment (MOE), for 307 chemicals in the PBPK knowledgebase.
Jingtao Lu (1806880), Rogelio Tornero-Velez (1806901), Curtis C. Dary (1806892), Martin B. Phillips (1806889), Christopher M. Grulke (1727293), Raina D. Brooks (1806904), Yu-Mei Tan (1806886), Daniel T. Chang (847835), Matthew J. Fair (1806907), Jeremy A. Leonard (1806898), Jeffre Johnson (1806895), Ethan D. Hypes (1806883), Michael-Rock Goldsmith (1727281)   +12 more
core  

Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations

FEBS Letters, EarlyView.
The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas, Brigitta Maruzs, Zsófia E. Kálmán, Tomas Klumpler, Gyula Batta, Bálint Péterfia, Zoltán Gáspári   +6 more
wiley   +1 more source

A medicinal chemistry perspective on melting point: matched molecular pair analysis of the effects of simple descriptors on the melting point of drug-like compounds

, 2012
The influence of simple molecular descriptors on the melting point temperature (
Haaksma, E.J.J., de Esch, I.J.P.; id_orcid, Steffen, A., Berger, H., Krämer, O., Schultes, S., de Graaf, C., Mayer, M., de Esch, I.J.P., Leurs, R.   +9 more
core   +1 more source

The pyruvate generator is a common phenomenon in mitochondria from different rat and mouse brain regions

FEBS Letters, EarlyView.
The pyruvate generator, which causes activation of respiration by extra‐mitochondrial Ca2+, is also present and functional in rat brainstem mitochondria, as it is in other brain regions. This finding is confirmed by experiments with a fully reconstituted malate–aspartate shuttle (MAS).
Grazyna Debska‐Vielhaber, Niki Karavasili, Matthias Kunz, Zemfira Gizatullina, Timur Gainutdinov, Stefan Vielhaber, Wolfram S. Kunz, Frank N. Gellerich   +7 more
wiley   +1 more source