Since the first paper for the QSAR procedure was published in 1962, a number of agrochemical QSAR studies have been …

, highlighting the urgent need for new therapeutic options. In this work, the authors developed QSAR models for a series of fenarimol … derivatives exhibiting anti-T. cruzi activity. The models were constructed using the Hologram QSAR (HQSAR), Comparative Molecular … Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The QSAR models presented …

hydropbic alkyl chain) may responsible for hydrophobic interaction with the receptor. Both regression-based and classification …-based QSAR, and HQSAR models infer that the ether linkage is very crucial for the activity, where as long alkyl chain or acyclic …

Chemoinformatics methodologies such as QSAR/QSPR have been used for decades in drug discovery projects, especially for … assessing the genotoxic and carcinogenic potential of drug impurities. In Europe, the REACH legislation promotes the use of QSAR …, the US Food and Drug Administration (FDA) support the use of predictive models for regulatory decision-making when …

structure-activity relationship (QSAR) study. Genetic function approximation followed by multiple linear regression (GFA …

The target of the present study has been to carry out computer-aided anticancer drug design utilizing genetic algorithm …-multiple linear regression (GA-MLR) based quantitative structure activity relationship (QSAR) of fibroblast growth factor (FGFr …) inhibition of pyrido[2,3-d]pyrimidine-7(8H)-one compounds utilizing different classes of computed structural descriptors. A QSAR …

Quantitative Structure Activity Relationship (QSAR) models are expected to play an important role in the risk … assessment of chemicals on humans and the environment. In this study, a QSAR model based on 10 molecular descriptors to predict …

A Quantitative Structure–Activity Relationship (QSAR) study was performed to predict HIV-1 integrase inhibition … analysis (PCA) method, the descendant Multiple Linear Regression (MLR) analyses and the Artificial Neural Network (ANN). The …

derivatives, which can bind to α–synuclein and detect Parkinson's disease (PD), were used for development of QSAR and QAAR models …. It is the first attempt of QSAR for any radiotracer agents used for detection of PD. The binding affinity against α …, molecular shape analysis and spatial molecular descriptors were used for QSAR modeling. For QAAR modeling, the binding …