QSTR based on Monte Carlo approach using SMILES and graph features for toxicity toward Tetrahymena pyriformis
Nasrin Rezaie-keikhaie, Fereshteh Shiri, Shahin Ahmadi, Maryam Salahinejad
Topics & Concepts
Tetrahymena pyriformisToxicantMonte Carlo methodTetrahymenaGraphBiological systemLogarithmQuantitative structure–activity relationshipChemistryComputational chemistryMathematicsToxicityStereochemistryBiologyStatisticsCombinatoricsBiochemistryOrganic chemistryMathematical analysisComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetal-Organic Frameworks: Synthesis and Applications