Quantitative Structure Activity Relationship Qsar | List of Frontiers open access articles

Original Research

Published on 29 Jan 2019

Construction of a Quantitative Structure Activity Relationship (QSAR) Model to Predict the Absorption of Cephalosporins in Zebrafish for Toxicity Study

in Predictive Toxicology

Ying Liu
Xia Zhang
Jingpu Zhang
Changqin Hu

Frontiers in Pharmacology

doi 10.3389/fphar.2019.00031

6,417 views
14 citations

Mini Review

Published on 09 Jul 2024

The role of physicochemical and topological parameters in drug design

in In silico Methods and Artificial Intelligence for Drug Discovery

Janki Darlami
Shweta Sharma

Frontiers in Drug Discovery

doi 10.3389/fddsv.2024.1424402

7,167 views
8 citations

Original Research

Published on 04 Feb 2016

Consensus Modeling for HTS Assays Using In silico Descriptors Calculates the Best Balanced Accuracy in Tox21 Challenge

in Environmental Informatics and Remote Sensing

Ahmed Abdelaziz
Hilde Spahn-Langguth
Karl-Werner Schramm
Igor V. Tetko

Frontiers in Environmental Science

doi 10.3389/fenvs.2016.00002

16,819 views
57 citations

Original Research

Published on 28 Feb 2024

Use of in vitro methods combined with in silico analysis to identify potential skin sensitizers in the Tox21 10K compound library

in In Vitro Toxicology

Zhengxi Wei
Tuan Xu
Judy Strickland
Li Zhang
Yuhong Fang
Dingyin Tao
Anton Simeonov
Ruili Huang
Nicole C. Kleinstreuer
Menghang Xia

Frontiers in Toxicology

doi 10.3389/ftox.2024.1321857

4,670 views
5 citations

Original Research

Published on 29 Nov 2021

Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling

in Theoretical and Computational Chemistry

Davood Gheidari
Morteza Mehrdad
Mahboubeh Ghahremani

Frontiers in Chemistry

doi 10.3389/fchem.2021.774416

3,719 views
5 citations

Original Research

Published on 17 May 2021

An Integrated Computational and Experimental Approach to Identifying Inhibitors for SARS-CoV-2 3CL Protease

in Biological Modeling and Simulation

Tianhua Zhai
Fangyuan Zhang
Shozeb Haider
Daniel Kraut
Zuyi Huang

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2021.661424

6,865 views
21 citations

Original Research

Published on 09 Sep 2021

Design of Experiments for Matrix-Assisted Laser Desorption/Ionization of Amphiphilic Poly(Ethylene Oxide)-b-Polystyrene Block Copolymers

in Analytical Chemistry

Hélène Pizzala
Magalie Claeys-Bruno
Valérie Monnier
Michelle Sergent
Laurence Charles

Frontiers in Chemistry

doi 10.3389/fchem.2021.740495

3,355 views
2 citations

Original Research

Published on 24 Mar 2023

QSAR model and microscopic mechanism analysis of dye removal by coagulation of aluminum chloride under alkaline conditions

in Water and Wastewater Management

Meilan Zhang
Shengnan Qin
Yujia Tan
Zhemin Shen

Frontiers in Environmental Science

doi 10.3389/fenvs.2023.1156150

3,798 views
4 citations

Articles

Construction of a Quantitative Structure Activity Relationship (QSAR) Model to Predict the Absorption of Cephalosporins in Zebrafish for Toxicity Study

The role of physicochemical and topological parameters in drug design

Consensus Modeling for HTS Assays Using In silico Descriptors Calculates the Best Balanced Accuracy in Tox21 Challenge

Use of in vitro methods combined with in silico analysis to identify potential skin sensitizers in the Tox21 10K compound library

Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling

An Integrated Computational and Experimental Approach to Identifying Inhibitors for SARS-CoV-2 3CL Protease

Design of Experiments for Matrix-Assisted Laser Desorption/Ionization of Amphiphilic Poly(Ethylene Oxide)-b-Polystyrene Block Copolymers

QSAR model and microscopic mechanism analysis of dye removal by coagulation of aluminum chloride under alkaline conditions