The filters are further combined with nonlinear least-squares optimization to give filter-introduced GP (FIGP), which improves the predictive ability of SR models while retaining simple expressions. As a proof-of-concept, the quantitative estimate of drug-likeness and the synthetic accessibility score...
was to construct a statistically significant QSAR model for gemini quaternary ammonium surfactants (GQAS) that correlates their antibacterial activity againstEscherichia coliwith their physicochemical properties. The resulting model is able to estimate the antibacterial activity of the newly designed compound....
In order to illustrate the quantitative relationships between the molecular descriptors and the activity of pyrazolone derivatives, we have applied a multiple linear regression (MLR)procedure. By adopting cross-validation with the leave-one-out method, we could estimate the predictability of models. ...
highlighting the impact of certain scaffold structures on the anti-proliferative effect’s potency and selectivity. The drug-likeness, chemical reactivity and promiscuity risks of the compounds were predicted using AMDETlab. The pyrazole ring proved to be a versatile scaffold for the design of antican...
Drug Likeness Scoring and Quantitative Structure Anaplastic Lymphoma Kinase (ALK) Inhibitors Activities Relationships of Pyrazolone DerivativesSeries of twenty-four compounds was the field fordoi:info:doi/10.1166/jbns.2018.1513Ouadah, KarimTchouar, Noureddine...