Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters

¹School of Environment, Nanjing University, People's Republic of China. ecls@nju.edu.cn

|January 30, 2002

Abstract:

A new quantitative structure-activity relationship (QSAR) technique combining the Free-Wilson method and constructed quantum chemical parameters was used to simulate the aqueous solubility (Sw), 1-octanol/water partition coefficient (Kow) of 14 new synthesized benzanilide derivatives and their 96 h acute toxicity (EC50) to Daphnia magna. The mode of action of the 14 selected compounds to Daphnia magna was shown to be a complex process involving a physical partition stage and a bio-chemical reaction stage. The results also indicated that the joint (QSAR) analysis was much effective than the original Free-Wilson method and Hansch method not only in predicting properties/toxicity, but also in investigating the mode of action of chemicals.

Related Experiment Videos

Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters

Related Concept Videos

Precise Measurement of the Chromoelectric Dipole Moment of the Charm Quark.

First Measurement of the D_{s}^{+}→K^{0}μ^{+}ν_{μ} Decay.

Observation of the Electromagnetic Radiative Decays of the Λ(1520) and Λ(1690) to γΣ^{0}.

Neutron-Multiplicity Measurement in Muon Capture on Oxygen Nuclei in the Gadolinium-Loaded Super-Kamiokande Detector.

Study of the Magnetic Dipole Transition of J/ψ→γη_{c} via η_{c}→pp[over ¯].

Observation of the Singly Cabibbo Suppressed Decay D^{0}→b_{1}(1235)^{-}e^{+}ν_{e} and Evidence for D^{+}→b_{1}(1235)^{0}e^{+}ν_{e}.

An integrated deep learning and molecular dynamics pipeline for the discovery of novel CDK8 inhibitors against acute myeloid leukaemia.

Network toxicology screening of plastic-associated chemicals reveals candidates with structural mimicry to Alzheimer's disease-relevant molecules and predicted neurotoxicity.

Mapping toxicity pathways of per- and polyfluoroalkyl substances using interpretable classification-based machine learning models.

Structure-based identification of inhibitory compounds targeting M32 metallocarboxypeptidase of Leishmania donovani.

Multiscale computational evaluation of marine fungal metabolites containing iminohydantoin-like scaffolds as anti-Alzheimer drug candidates.

Conformational landscapes and binding free energies of multitarget phytochemicals reveal molecular recognition mechanisms in colorectal cancer-associated proteins.

Theoretical insights into the free radical scavenging mechanisms and metal chelating ability of lobelialsine: a DFT study.

miR169a-MhNF-YA2 module modulates H2S dosage-dependent lateral root formation via MhPIN1 and MhCYCB1;2 in Malus hupehensis.

Introduction: Computational Approaches to the Histories of Alchemy and Chemistry.

Social Anxiety and Cannabis-Related Problems: The Role of Psychological Inflexibility.

Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.

Viewpoint on the WebMO First 25 Years Symposium at the Fall 2025 ACS Meeting.

Related Experiment Videos

Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters

Abstract:

Related Concept Videos

Related Articles