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A QSAR study on neurotrophic activities of α-ketothiolester derivatives
2011 Edition, Volume 3, July 1, 2011 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

The objective of the present work was to study the quantitative structure-activity relationship (QSAR) of α-ketothiolester derivatives. Four molecular parameters (i.e., dipole moment, total energy, the energy of the lowest unoccupied...

A QSAR Study on Neurotrophic Activities of N-p-Tolyl/phenylsulfonyl L-Amino Acid Thiolester Derivatives
2011 Edition, July 1, 2011 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

The objective of the present work was to study the quantitative structure-activity relationship (QSAR) of the protective effects of N-p-tolyl/phenyl sulfonyl L-amino acid thiolester derivatives on anoxic damage of rat pheochromocytoma...

Using Kernel Alignment to Select Features of Molecular Descriptors in a QSAR Study
2011 Edition, Volume 8, September 1, 2011 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

Quantitative structure-activity relationships (QSARs) correlate biological activities of chemical compounds with their physicochemical descriptors. By modeling the observed relationship seen between molecular descriptors and their corresponding biological...

Designing hypothesis of some 2,4 -disubstituted-phenoxy acetic acid derivatives as a Crth 2 receptor antagonist: A QSAR approach
2009 Edition, December 1, 2009 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

In pursuit of better CRTh 2 receptor antagonist agents, 2D-QSAR, 3D- QSAR studies were performed on a series of 2,4-disubstituted-phenoxy acetic acid derivatives. The best QSAR model was selected, having correlation coefficient R = 0...

Estrogenic active stilbene derivatives as anti-cancer agents: A DFT and QSAR study
Volume PP - IEEE - Institute of Electrical and Electronics Engineers, Inc.

Exploring different quantum chemical quantities for lead compounds is ongoing approach in identifying crucial structural features in their biological activities. Herein, quantum chemical calculations are reported for selected estrogenic stilbene derivatives using density functional...

A Deep Learning-based Chemical System for QSAR Prediction
Volume PP - IEEE - Institute of Electrical and Electronics Engineers, Inc.

Research on quantitative structure-activity relationships (QSAR) provides an effective approach to accurately determine new hits and promising lead compounds during drug discovery. In the past decades, various works have gained good performance for QSAR with the...

Autoencoder-based Dimensionality Reduction for QSAR Modeling
2020 Edition, March 1, 2020 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

The recent advances in Machine Learning tools and algorithms have influenced fields including drug discovery. Nowadays, research conducted via trial- and-error experiments have been replaced by computational approaches. This growth prompted an undeniable development in synthesizing chemical data to...

A Particle Swarm Optimization Strategy using QSAR modeling on the Second generation Neural Network
2018 Edition, October 1, 2018 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

QSAR (Quantitative Structure-Activity Relationship) demonstrating is one of the all-around created zones in sedate improvement through computational chemistry and computational biology. Diverse properties or practices of compound particles have been explored in the field...

QSAR model of phenols generated by deep neural network
2020 Edition, April 1, 2020 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

Quantitative Structure-Activity Relationships (QSAR) methods are robust techniques to study chemical compounds behavior vis-à-vis biological systems and to assist the drug design process. In this study we establish a QSAR model by means of...

Peptide QSARs Study by a Novel Structure Representation Strategy
2009 Edition, Volume 1, November 1, 2009 - IEEE - Institute of Electrical and Electronics Engineers, Inc.

The authors proposed a novel structure representation strategy __ "Interaction-Distance" theory to study the quantitative structure-activity relationships (QSARs) of peptide. The "Interaction-Distance" theory stated that: I. In a peptide chain, there exists...

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