基于GA-MLR和ANN（QSAR方法）研究抗氧化剂的结构与自由基 …
网页ga-mlr和ann方法建立了吡咯衍生物的抗氧化活性与其分子描述符之间的定量关系； 描述符分析得到起重要作用的主要分子描述符是键长、HOMO能、极化率和AlogP；
Combined Genetic Algorithm and Multiple Linear Regression (GA-MLR ...
网页2006年11月10日 · GA-MLR is an intuitive optimization approach and it exploits all advantages of the genetic algorithm technique. This optimization method results from an appropriate combination of two well-known optimization methods. The MLR method is embedded in the GA optimizer and linear and nonlinear model parameters are …
QSAR study of CK2 inhibitors by GA-MLR and GA-SVM methods
网页2019年12月1日 · The primary aim of this work was to develop a new QSAR model to correlate the quantitative relationship between the molecular structure and CK2 inhibition activity using GA-MLR and GA-SVM methods, and then compare the obtained results of each derived model.
Comparison of MLR, PLS and GA-MLR in QSAR analysis
网页Genetic algorithm (GA) is a stochastic method well suited to the problem of variable selection and to solve optimization problems. Consequently the hybrid approach (GA-MLR) combining GA with multiple linear regression (MLR) may be useful in derivation of highly predictive and interpretable QSAR models.
QSAR analysis on a large and diverse set of potent ... - Nature
网页2022年4月12日 · Genetic algorithm (GA)-based multivariate analysis was employed on the half-maximal inhibitory concentration (IC 50) of them. In this way, multiple linear regression (MLR) and...
Quantum Chemical GA-MLR, Cluster Model, and Conceptual DFT …
网页2023年1月27日 · By using the quantum chemical GA-MLR method, a model is developed to predict the binding affinity (log RBA). In addition, the quantum chemical cluster model approach is used to advance the understanding of the binding interaction of PCB, phenol, and DDT by providing structures and electronic properties in detail.
Predictive QSAR models for the anti-cancer activity of ... - Springer
网页2020年6月25日 · Genetic algorithm multiple linear regression (GA-MLR) explored the functional parameters of the final models. The achieved QSAR models presented a reliable relationship between chemical structure properties as descriptors and the inhibitory activities of compounds.
Monte Carlo Method and GA-MLR-Based QSAR Modeling of …
网页2022年4月23日 · The GA-MLR model confirmed the obtained inhibitory activities of the eight compounds. The ADMET study demonstrated that the designed molecules have advantageous chemical properties that provide promising inhibitory activity against NS5A.
Design, development and evaluation of QSAR and ... - ScienceDirect
网页2022年1月1日 · Following variable selection using the genetic algorithm approach, a QSAR model was built utilising reduced predictors data using the genetic algorithm-multiple linear regression (GA-MLR) [27], [28]. Using MLR, a QSAR model is created for the full data set depending on individual parent amalgamation of descriptors, as shown in Fig. 2 .
Current Mathematical Methods Used in QSAR/QSPR Studies
网页2009年4月29日 · Combining Genetic Algorithm (GA) with MLR, a new method called GA-MLR is becoming popular in currently reported QSAR and QSPR studies [35–55]. In this method, GA is performed to search the feature space and select the major descriptors relevant to the activities or properties of the compounds.