Integration of Fuzzy Matter-Element Method and 3D-QSAR Model for Generation of Environmentally Friendly Quinolone Derivatives

Highly biodegradable fluoroquinolone derivatives designed using the 3D-QSAR model and biodegradation pathways analysis

(2020) Yilin Hou et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Allocation Model of Carbon Emission Permits for the Electric Power Industry with a Combination Subjective and Objective Weighting Approach

(2020) Xianxian Pan et al.   Energies

Environment-friendly PCN derivatives design and environmental behavior simulation based on a multi-activity 3D-QSAR model and molecular dynamics

(2020) Wenwen Gu et al.   JOURNAL OF HAZARDOUS MATERIALS

Combined QSAR/QSPR and molecular docking study on fluoroquinolones to reduce biological enrichment

(2019) Xiaohui Zhao et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Design of environmentally friendly neonicotinoid insecticides with bioconcentration tuning and Bi-directional selective toxic effects

(2019) Yuanyuan Zhao et al.   JOURNAL OF CLEANER PRODUCTION

Combined HQSAR method and molecular docking study on genotoxicity mechanism of quinolones with higher genotoxicity

(2019) Xiaohui Zhao et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D 3 R antagonists

(2018) Xin Zhang et al.   CHEMICAL PHYSICS LETTERS

Molecular design of 1,3,5,7-TetraCN derivatives with reduced bioconcentration using 3D-QSAR modeling, full factorial design, and molecular docking

(2018) Yuanyuan Zhao et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Modified neonicotinoid insecticide with bi-directional selective toxicity and drug resistance

(2018) Yuanyuan Zhao et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Environmentally friendly polychlorinated naphthalenes (PCNs) derivatives designed using 3D-QSAR and screened using molecular docking, density functional theory and health-based risk assessment

(2018) Wenwen Gu et al.   JOURNAL OF HAZARDOUS MATERIALS

A theoretical method for the high-sensitivity fluorescence detection of PAEs through double-substitution modification

(2018) Youli Qiu et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

An inner filter effect-based near-infrared probe for the ultrasensitive detection of tetracyclines and quinolones

(2018) Sihua Qian et al.   TALANTA

Designing modified polybrominated diphenyl ether BDE-47, BDE-99, BDE-100, BDE-183, and BDE-209 molecules with decreased estrogenic activities using 3D-QSAR, pharmacophore models coupled with resolution V of the 210-3 fractional factorial design and molecular docking

(2018) Zhenhua Chu et al.   JOURNAL OF HAZARDOUS MATERIALS

Pentachlorophenol molecule design with lower bioconcentration through 3D-QSAR associated with molecule docking

(2017) Xiaolei Wang et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

3D-QSAR and molecular docking studies on HIV protease inhibitors

(2017) Jianbo Tong et al.   JOURNAL OF MOLECULAR STRUCTURE

Prediction of octanol-air partition coefficients for polychlorinated biphenyls (PCBs) using 3D-QSAR models

(2016) Ying Chen et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Photodegradation of Polyfluorinated Dibenzo-p-Dioxins in Organic Solvents: Experimental and Theoretical Studies

(2016) Xiaolan Zeng et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Prediction of octanol-water partition coefficient for polychlorinated naphthalenes through three-dimensional QSAR models

(2016) Wenwen Gu et al.   HUMAN AND ECOLOGICAL RISK ASSESSMENT

Modification of PBDEs (BDE-15, BDE-47, BDE-85 and BDE-126) biological toxicity, bio-concentration, persistence and atmospheric long-range transport potential based on the pharmacophore modeling assistant with the full factor experimental design

(2016) Long Jiang et al.   JOURNAL OF HAZARDOUS MATERIALS

Predicting rockburst tendency based on fuzzy matter–element model

(2015) Chunlai Wang et al.   INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES

Mechanism of Quinolone Action and Resistance

(2014) Katie J. Aldred et al.   BIOCHEMISTRY

Fluoroquinolone antibiotics: An emerging class of environmental micropollutants

(2014) Xander Van Doorslaer et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Genotoxicity of quinolones: Substituents contribution and transformation products QSAR evaluation using 2D and 3D models

(2013) Min Li et al.   CHEMOSPHERE

In silico study on hydroxylated polychlorinated biphenyls as androgen receptor antagonists

(2013) Xiaolin Li et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Occurrence of 95 pharmaceuticals and transformation products in urban groundwaters underlying the metropolis of Barcelona, Spain

(2013) Rebeca López-Serna et al.   ENVIRONMENTAL POLLUTION

Structure, antimicrobial activity, DNA- and albumin-binding of manganese(II) complexes with the quinolone antimicrobial agents oxolinic acid and enrofloxacin

(2013) Marianthi Zampakou et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Occurrence, distribution and bioaccumulation of antibiotics in the Liao River Basin in China

(2013) Yangwei Bai et al.   Environmental Science-Processes & Impacts

Occurrence of antibiotics in water, sediments, aquatic plants, and animals from Baiyangdian Lake in North China

(2012) Wenhui Li et al.   CHEMOSPHERE

Investigation on Intramolecular Hydrogen Bond and Some Thermodynamic Properties of Polyhydroxylated Anthraquinones

(2012) Ruijuan Qu et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Water quality evaluation based on improved fuzzy matter-element method

(2012) Dongjun Liu et al.   JOURNAL OF ENVIRONMENTAL SCIENCES

Investigation of antibiotics in mollusks from coastal waters in the Bohai Sea of China

(2011) Wenhui Li et al.   ENVIRONMENTAL POLLUTION

3D-QSAR in Drug Design - A Review

(2010) Jitender Verma et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

CONTAMINATION OF SURFACE, GROUND, AND DRINKING WATER FROM PHARMACEUTICAL PRODUCTION

(2009) Jerker Fick et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Use of Quantitative Structural Analysis To Predict Fish Bioconcentration Factors for Pesticides

(2009) Scott H. Jackson et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Nickel–quinolones interaction. Part 2 – Interaction of nickel(II) with the antibacterial drug oxolinic acid

(2009) Kalliopi C. Skyrianou et al.   JOURNAL OF INORGANIC BIOCHEMISTRY