Results 221 to 230 of about 7,950,423 (253)

Evaluating protein structure descriptors and tuning Gauss integral based descriptors

Journal of Physics Condensed Matter, 2005
The general development in the natural sciences from relative comparison to absolute description forces the current relative protein structure comparison, based on similarity measures, to be supplemented, or even replaced, by absolute description of each individual protein structure.
Peter Røgen
exaly   +2 more sources

Integrated design of structure and controller for a class of descriptor systems with input saturation

IECON'03. 29th Annual Conference of the IEEE Industrial Electronics Society (IEEE Cat. No.03CH37468), 2004
This paper deals the integrated design problem of structural parameters and dynamic output feedback controller for a class of descriptor systems with input saturation under the maximization of the L/sub 2/ stability region and optimization of structural parameters. First, the closed-loop system is described by descriptor form.
N. Ohse, Y. Matsuda
openaire   +1 more source

An Accurate Prediction of Hydration Free Energies by Combination of Molecular Integral Equations Theory with Structural Descriptors

The Journal of Physical Chemistry B, 2010
In this work, we report a novel method for the estimation of the hydration free energy of organic molecules, the structural descriptors correction (SDC) model. The method is based on a combination of the reference interaction site model (RISM) with several empirical corrections.
Ratkova, Ekaterina L., Chuev, Gennady N., Sergiievskyi, Volodymyr P., Fedorov, Maxim V.   +3 more
openaire   +4 more sources

Quantitative structure-activity relationship models for bitter-tasting tripeptides based on integrated descriptors

Structural Chemistry, 2019
In the present work, three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed in an attempt to predict the key features of bitter-tasting tripeptides. The 3D-QSAR models were carried out by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods and the ...
Fangfang Wang, Bo Zhou
openaire   +1 more source

New Quantitative Structure–Activity Relationship Model for Angiotensin-Converting Enzyme Inhibitory Dipeptides Based on Integrated Descriptors

Journal of Agricultural and Food Chemistry, 2017
Angiotensin-converting enzyme (ACE) inhibitory peptides derived from food proteins have been widely reported for hypertension treatment. In this paper, a benchmark data set containing 141 unique ACE inhibitory dipeptides was constructed through database mining, and a quantitative structure-activity relationships (QSAR) study was carried out to predict ...
Baichuan Deng, Xiaojun Ni, Zhenya Zhai, Tianyue Tang, Chengquan Tan, Yijing Yan, Jinping Deng, Yulong Yin   +7 more
openaire   +2 more sources

Theory and applications of the integrated molecular transform and the normalized molecular moment structure descriptors: QSAR and QSPR paradigms

International Journal of Quantum Chemistry, 2001
AbstractThe chemical and mathematical rationalé in the development of the numerically unitary integrated molecular transform (FTm), its analogous electronic (FTe) and charge (FTc) transforms, and the normalized molecular moment (Mn), and its analogous electronic (Me) and charge (Mc) moment as molecular structure descriptors are presented.
Stephen P. Molnar, James W. King
openaire   +1 more source

Relationships between the antidotal efficacy and structure, PK/PD parameters and bio-relevant molecular descriptors of AChE reactivating oximes: inclusion and integration to biopharmaceutical classification systems

Expert Opinion on Drug Metabolism & Toxicology, 2014
The therapeutic outcome of oximes used as reactivators of phosphorylated human acetylcholinesterase (AChE) is influenced, among other factors, by their biological distribution, their in vivo ability to achieve the nucleophilic attack and their affinity for the anionic center of the intact/inhibited AChE.An in silico evaluation of the molecular ...
Victor, Voicu, Flavian Ştefan, Rădulescu, Andrei, Medvedovici   +2 more
openaire   +2 more sources

Integral descriptors of the vertical structure of the ocean

2018
499
MacHín, Francisco, Pelegrí Llopart,José Luis   +1 more
openaire   +1 more source

Multimodal Descriptor Integration and Two-tier Sequential Stacking for Structure-based Prediction of Compound Autofluorescence in the EUOS25 Challenge

The EUOS25 challenge formalized the prediction of compound autofluorescence, a major source of false positives in fluorescence-based high-throughput screening, from molecular structure alone. We describe the winning fluorescence solution, which combined a multimodal descriptor strategy with a two-tier stacked modeling framework.
Yoshihiro Uesawa, Wataru Miyahara, Yuma Iwashita, Kaito Inden   +3 more
openaire   +1 more source