Results 251 to 260 of about 813,237 (289)

Effects of Conformational Distributions on Sigma Profiles in COSMO Theories

The Journal of Physical Chemistry A, 2005
The charge density or sigma profile of a solute molecule is an essential component in COSMO (conductor-like screen model) based solvation theories, and its generation depends on the molecular conformation used. The usual procedure is to determine the conformation of an isolated molecule, and assume that this is unchanged when the molecule is placed in ...
Shu, Wang, John M, Stubbs, J Ilja, Siepmann, Stanley I, Sandler   +3 more
openaire   +2 more sources

Exploring the Selectivity Profile of Sigma Receptor Ligands by Molecular Docking and Pharmacophore Analyses

Medicinal Chemistry, 2021
Background: Sigma receptors (Rs), initially classified as an additional class of opioid receptors, are now recognized as a unique entity with no homology to opioid receptors divided into two distinct subtypes, namely σ1R and σ2R. σ1R-targeting ligands have been conceived and explored for the treatment of various neurodegenerative disorders and ...
Righetti G., Tonelli M., Fossa P., Cichero E.   +3 more
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Sigma Receptor Binding Profile of a Series of Analgesic Tropane Derivatives

Archiv der Pharmazie, 2002
The binding profile on sigma receptor subtypes of a family of tropane derivatives, previously studied as analgesic and nootropic drugs, is reported. The results show that the sigma receptors are not involved in the enhancement of acetylcholine release and of the consequent analgesic activity of this class of drugs.
O. PREZZAVENTO, GUALTIERI, FULVIO, A. MARRAZZO, ROMANELLI, MARIA NOVELLA, G. RONSISVALLE, TEODORI, ELISABETTA   +5 more
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COSMO-SAC Sigma Profile Generation with Conceptual Segment Concept

Industrial & Engineering Chemistry Research, 2014
Solvation thermodynamics-based models for predicting liquid-phase nonidealities and fluid-phase equilibria are gaining attention in modern chemical process and product development. Among this class of thermodynamic models, COSMO-RS and COSMO-SAC are two variants used extensively in industry. A key input to these models is the so-called sigma profile, i.
Md Rashedul Islam, Chau-Chyun Chen
openaire   +1 more source

Neuropharmacological profile of a selective sigma ligand, igmesine: a potential antidepressant

Neuropharmacology, 2001
Igmesine is a selective sigma (sigma(1)) ligand that was reported to exert antidepressant action through an unknown mechanism of action. A number of neurochemical measures were taken in this study in efforts to understand its mode of action. Following 21-day drug treatments, the actions of igmesine on a number of neurochemical measures were ...
H C, Akunne, K T, Zoski, S Z, Whetzel, J J, Cordon, R M, Brandon, F, Roman, T A, Pugsley   +6 more
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Six Sigma for improving aesthetic defects in aluminum profiles facility

Facilities, 2017
Purpose This paper aims to develop a quality plan to detect aesthetic defects in extruded aluminum profiles before the fabrication stage based on the Six Sigma improvement methodology in an aluminum facility. These defects are hard to be detected at the fabrication stage. It is also hard to be fixed in the site.
Laith A. Hadidi, Abdulaziz Bubshait, Suleiman Khreishi   +2 more
openaire   +1 more source

Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction

Journal of Chemical Theory and Computation, 2023
Sigma profiles are quantum-chemistry-derived molecular descriptors that encode the polarity of molecules. They have shown great performance when used as a feature in machine learning applications. To accelerate the development of these models and the construction of large sigma profile databases, this work proposes a graph convolutional network (GCN ...
Dinis O. Abranches, Edward J. Maginn, Yamil J. Colón   +2 more
openaire   +2 more sources

Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries

Industrial & Engineering Chemistry Research, 2007
In this article, a comparison of the performance of COSMO-SAC and COSMO-RS(Ol), using σ profiles generated by different quantum mechanic programs (Gaussian 03, Turbomole and DMol3) and different model chemistries, with respect to activity coefficients at infinite dilution and vapor−liquid equilibrium data of binary systems, is presented.
Tiancheng Mu, Jürgen Rarey, Jürgen Gmehling   +2 more
openaire   +1 more source

Neuropharmacological profile of a novel and selective ligand of the sigma site: SR 31742A

Neuropharmacology, 1993
The biochemical, electrophysiological and behavioural effects of SR 31742A, a novel and selective ligand of sigma sites in brain, labelled with (+)-[3H]3PPP (Ki = 5.3 +/- 0.3 nM), were investigated in rodents and compared with those of DA antagonists having (haloperidol) or not (spiroperidol) a high affinity for sigma sites. Like haloperidol but unlike
M, Poncelet, V, Santucci, R, Paul, C, Gueudet, S, Lavastre, J, Guitard, R, Steinberg, J P, Terranova, J C, Brelière, P, Soubrié   +9 more
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New prediction methods for solubility parameters based on molecular sigma profiles using pharmaceutical materials

International Journal of Pharmaceutics, 2018
Solubility parameters have been applied extensively in the chemical and pharmaceutical sciences. Particularly attractive is calculation of solubility parameters based on chemical structure and recently, new in silico methods have been proposed. Thus, screening charge densities of molecular surfaces (i.e.
Andreas Niederquell, Nicole Wyttenbach, Martin Kuentz   +2 more
openaire   +2 more sources