This study concentrates on the external validation of an existing Quantitative Structure-Activity Relationship (QSAR) model widely used for long-term aquatic toxicity to fish. In the context of the REACH legislation, QSARs are used as an alternative for experimental data to achieve a complete environmental assessment without the need for animal testing. The predictivity of the model was evaluat...

Abstract A dataset of (E)-N’-benzylideneisonicotinohydrazide derivatives as a potent anti-mycobacterium tuberculosis has been investigated utilizing Quantitative Structure-Activity Relationship (QSAR) techniques. Genetic Function Algorithm (GFA) and Multiple Linear Regression Analysis (MLRA) were used to select the descriptors and to generate the correlation QSAR models that relate the Mi...

1-[4-(2-Alkylaminoethoxy)phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. These compounds demonstrate low micromolar to submicromolar IC50 values against human Molt 4/C8 and CEM T-lymphocytes and murine leukemia L1210 cells. In this study, a comparative QSAR investigation was performed on a series of 3,5-bis(arylidene)-4-piperidones using different ...

Benzo[c]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity. In this study, hologram-QSAR, 2D-QSAR and 3D-QSAR models were developed for BCPs on topoisomerase I inbibitory activity and cytotoxicity against seven tumor cell lines including RPMI8402, CPT-K5, P388, CPT45, KB3-1, KBV-1and KBH5.0. The hologram, 2D, and 3D-QS...

Insubria QSAR PaDEL-Descriptor model for prediction of Esters toxicity in Daphnia magna 1.2.Other related models: E.Papa, F. Battaini, P.Gramatica. Ranking of aquatic toxicity of esters modelled by QSAR, Chemosphere (58), 2005, 559-570.[9] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A software to calculate molecular descriptors and fingerprints http://padel.nus.edu.sg/software/padel...

Quantitative structure-activity relationship (QSAR) analysis has been carried out with a series of 107 anti-HIV HEPT compounds with antiviral activity, which was performed by chemometrics methods. Bi-dimensional images were used to calculate some pixels and multivariate image analysis was applied to QSAR modelling of the anti-HIV potential of HEPT analogues by means of multivariate calibration,...

Abstract Quantitative structure activity relationships (QSAR) modelling is a well-known computational tool, often used in wide variety of applications. Yet one the major drawbacks conventional QSAR that models are set up based on limited number experimental and/or theoretical conditions. To overcome this, so-called multitasking or multitarget (mt-QSAR) approaches have emerged as new tools able ...

The usefulness and utility of QSAR modeling depends heavily on the ability to estimate the values of molecular descriptors relevant to the endpoints of interest followed by an optimized selection of descriptors to form the best QSAR models from a representative set of the endpoints of interest. The performance of a QSAR model is directly related to its molecular descriptors. QSAR modeling, spec...

QSAR(Quantitative Structure Activity Relationship) studies were carried out on a set of 72 α-sulfone hydroxamatesas Matrix Metalloproteinase-13 (MMP-13) inhibitors using multiple regression procedure. Outliers were removed based on Relative Error calculation and Extent of Extrapolation. The activity contributions of these compounds were determined from regression equation and the validation pro...

The data is obtained from exploring the modulatory activities of bioflavonoids on P-glycoprotein function by ligand-based approaches. Multivariate Linear-QSAR models for predicting the induced/inhibitory activities of the flavonoids were created. Molecular descriptors were initially used as independent variables and a dependent variable was expressed as pFAR. The variables were then used in MLR...