Druglikeness model | Detailed information Model Performance Item druglikeness Method RandomForest Train_size 10125 Test_size 3375 Accuracy 0.801 AUC 0.870 Specificity 0.869 Sensitivity 0.718 Accuracy (test set) 0.796 AUC (test set) 0.867 Specificity (test) 0.886 Sensitivity (test) 0.707 Descriptors ...
Multi-Targeted Molecular Docking and Drug-Likeness Evaluation of some Nitrogen Heterocyclic Compounds Targeting Proteins Involved in the Development of COVID-19Coronavirus disease-19nitrogen heterocyclicsmolecular dockingSARS-CoV-2multitargetpneumonia outbreak....
Evaluation metrics: Docking score: Measures how well a molecule binds to a target protein. Quantitative estimate of drug-likeness (QED): Assesses how good a candidate a molecule is for a drug. Synthesis accessibility score (SAS): Measures how easy or difficult it is to synthesize a partic...
Besides the potential activities of these compounds, their absorption, distribution, metabolism, and excretion (ADME) processes and potential toxicities also need to be pay attention in drug-likeness evaluation (Oleg et al., 2011). Recently, the methods of drug-likeness prediction have been ...
Clark DE, Pickett SD (2000) Computational methods for the prediction of “drug-likeness”. Drug Discov Today 5:49–58 PubMedCASGoogle Scholar Cocks BG, Theriault TP (2004) Development in effective application of small inhibitory RNA (siRNA) technology in mammalian cells. Drug Discov Today Target...
WIGHT. Firstly, 63 potential bioactive compounds, the related 133 direct and indirect targets are screened out by Drug-likeness evaluation combined with drug targeting process. Secondly, Compound-Target network is built to acquire the data set for predicting drug combinations. We list the top 10 ...
These results suggested that the ADMET-score would be a comprehensive index to evaluate chemical drug-likeness, and might be helpful for users to select appropriate drug candidates for further development. 展开 关键词: ADMET-score - a comprehensive scoring function evaluation of chemical drug-likeness...
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say? Article 08 May 2020 In-Silico Drug Designing: Transition to Modern-Day Drug Discovery Chapter © 2018 Drug Discovery: An In Silico Approach Chapter © 2018 Explore...
Drug-likeness evaluation The compounds that potentially inhibit urease and possess antioxidant properties (, , , and ) were assessed for drug-likeness evaluation by various parameters (Table 2). The predicted properties are summarized in Table 3. All compounds contain molecular weights that were withi...
QSAR is a predictive tool that uses computer-aided models for the preliminary evaluation of the activity of chemical compounds (Belaidi et al., 2000, Boudergua et al., 2019). Drug-likeness is a qualitative concept used in drug design; this parameter is estimated from the molecular structure ...