DRUG developmentThe process of drug discovery is widely known to be lengthy and resource-intensive. Artificial Intelligence approaches bring hope for accelerating the identification of molecules with the necessary properties for drug development. Drug-likeness assessment is crucial for the virt...
第四屆新世紀健康、食品與環保研討會 104 Quantitativestructure-activityrelationship(QSAR)studyof biscoumarinsderivatives,potentialHIV-1integraseinhibitor 徐令儀 * 李柏堅 Ling-YihHsuBo-JianLi 中華科技大學生科系中華科技大學企管系 Abstract AseriesofbiscoumarinsderivativesagainstHIV-1integrasewassubjectedtoquantitative...
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...
Drug Likeness Scoring and Quantitative Structure Anaplastic Lymphoma Kinase (ALK) Inhibitors Activities Relationships of Pyrazolone DerivativesALKMLRPYRAZOLONEQSARSAR/SPRIn the current study, molecular geometry, electronic structure, effect of the substitution, and structure physical-chemistry relationship for ...
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...