Gunturi, S. B. published the artcilePrediction of skin sensitization potential using D-optimal design and GA-kNN classification methods, Safety of 5-Methyl-2-phenylhex-2-enal, the main research area is computational model skin sensitization D optimal design GA kNN.
Modeling of skin sensitization data of 255 diverse compounds and 450 calculated descriptors was performed to develop global predictive classification models that are applicable to whole chem. space. With this aim, we employed two automated procedures, (a) D-optimal design to select optimal members of the training and test sets and (b) k-Nearest Neighbor classification (kNN) method along with Genetic Algorithms (GA-kNN Classification) to select significant and independent descriptors in order to build the models. This methodol. helped us to derive multiple models, M1-M5, that are stable and robust. The best among them, model M1 (CCRtrain = 84.3%, CCRtest = 87.2% and CCRext = 80.4%), is based on six neighbors and nine descriptors and further suggests that: (a) it is stable and robust and performs better than the reported models in literature, and (b) the combination of D-optimal design and GA-kNN classification approach is a very promising approach. Consensus prediction based on the models M1-M5 improved the CCR of training, test and external validation datasets by 3.8%, 4.45% and 3.85%, resp., over M1. From the anal. of the phys. meaning of the selected descriptors, it is inferred that the skin sensitization potential of small organic compounds can be accurately predicted using calculated descriptors that code for the following fundamental properties: (i) lipophilicity, (ii) at. polarizability, (iii) shape, (iii) electrostatic interactions, and (iv) chem. reactivity.
SAR and QSAR in Environmental Research published new progress about Genetic algorithm (GA-kNN (genetic algorithm-k-nearest neighbor)). 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Safety of 5-Methyl-2-phenylhex-2-enal.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem