A5100367080- Computational Drug Discovery Methods
- Chemical Thermodynamics and Molecular Structure
- Analytical Chemistry and Chromatography
- Environmental Toxicology and Ecotoxicology
- Chemistry and Chemical Engineering
- Free Radicals and Antioxidants
- Protein Degradation and Inhibitors
- Ionic liquids properties and applications
- Crystallography and molecular interactions
- Chemical Synthesis and Analysis
- Synthesis and properties of polymers
- Pharmaceutical and Antibiotic Environmental Impacts
- Formal Methods in Verification
- Machine Learning in Materials Science
- Pesticide Residue Analysis and Safety
- Epoxy Resin Curing Processes
- Monoclonal and Polyclonal Antibodies Research
- Phase Equilibria and Thermodynamics
- semigroups and automata theory
- Environmental Chemistry and Analysis
- Explainable Artificial Intelligence (XAI)
- Boron and Carbon Nanomaterials Research
- Aquatic and Environmental Studies
- Thermal and Kinetic Analysis
- Machine Learning and Data Classification
Tianjin University of Science and Technology
2012-2024
Shanghai Jiao Tong University
2022
Bridge University
2022
Eon Corporation (United States)
2021
Nanjing Forestry University
2017
École Polytechnique Fédérale de Lausanne
2016
University of Education, Winneba
2013
Heilongjiang Institute of Technology
2013
Unique structure representation of polymers plays a crucial role in developing models for polymer property prediction and design by data-centric approaches. Currently, monomer repeating unit (RU) approximations are widely used to represent structures generating feature descriptors the modeling quantitative structure–property relationships (QSPR). However, such conventional representations may not uniquely approximate heterochain due diversity combinations potential multi-RUs. In this study,...
A new topological index (TI) was proposed based on atom characters (e.g., radius, electronegativity, etc.) and positions in the hydrogen-suppressed molecule structure our previous work. In this work, TI used for predicting toxicity of ILs acetylcholin esterase (log EC50 AChE) by multiple linear regression (MLR) method. For composed entirely cations anions, TIs are calculated from respectively. The 221 MLR model imidazolium (Im), pyridinium (Pyi), pyrrolidinium (Pyo), ammonium (Am),...
Abstract The aquatic ecological environment is being threatened from overuse of pesticides, and the toxicity toward rainbow trout ( Oncorhynchus mykiss ) plays a significant role in environmental risk assessment agrochemicals. In present study, 2 norm index formulas were developed, which several descriptors derived. A quantitative structure–activity relationship (QSAR) model was established for prediction acute (median lethal concentration) various pesticides. Results indicated that QSAR...
Arylpiperazine derivatives are promising 5-hydroxytryptamine (5-HT) receptor ligands which can inhibit serotonin reuptake effectively. In this work, some norm index descriptors were proposed and further utilized to develop a model for predicting 5-HT1A affinity (pKi) of 88 arylpiperazine derivatives. Results showed that new could provide satisfactory predictions with the square correction coefficient (R(2)) 0.8891 squared correlation cross-validation (Q(2)) 0.8082, respectively. addition,...
Abstract Human angiotensin‐I‐converting enzyme (ACE) is an important target of antihypertensive therapy, which possesses a bulky, hydrophobic pocket that physicochemically compatible with wide variety peptide substrates and small‐molecule ligands. Rational design potent ACE inhibitors has long been attractive topic in the chemical, biological medical communities. In present study, integrative protocol described to optimize modify peptides bound based on their complex three‐dimensional...
As non‐nucleoside reverse transcriptase inhibitors, tetrahydroimidazo [4,5,1‐jk][1, 4] benzodiazepinone ( TIBO ) derivatives play an important role in treating acquired immunodeficiency syndrome AIDS ). The activities (The 50% antiviral inhibitory concentration, p IC 50 of a series HIV inhibitor were modeled by the quantitative structure‐activity relationship (QSAR) method. Based on norm indexes proposed our group, multiple linear regression (MLR) model was developed to estimate anti HIV‐1...