01870nas a2200157   4500008004100000022001400041245012500055210006900180260000900249300001400258490000700272520125300279100002601532700002201558856013201580       2020                        eng d  a1528-748300aAnalysis and artificial neural network prediction of melting properties and ideal mole fraction solubility of cocrystals0 aAnalysis and artificial neural network prediction of melting pro  cSEP   a5745-57590 v203 a<p>Different artificial neural network (ANN) models have been developed and examined for prediction of cocrystal properties based on pure component physical properties only. From the molecular weight, melting temperature, melting enthalpy, and melting entropy of the pure compounds, the corresponding melting properties of the cocrystals and the cocrystal ideal solubility have been successfully predicted. Notably, no information whatsoever about the cocrystals is needed, besides the identification of the two compounds from which the cocrystal is formed. In total, 30 cocrystal systems of 8 different model components, namely, theophylline, piracetam, gabapentin-lactam, tegafur, nicotinamide, salicylic acid, syringic acid, and 4,4'-bipyridine, with distinct coformers have been chosen as the model systems for the construction of ANN models. In all the cases, 70% of the data points have been used to train the model, and the rest were used to test the capability of the model (as a validation set) as selected through a random selection process. The training process was stopped with overall r(2) values above 0.986. In particular, the models capture how the coformer structure influences the targeted physical properties of cocrystals.</p>
1 aGamidi, Rama, Krishna1 aRasmuson, Ake, C.  uhttps://library.ncl.res.in/content/analysis-and-artificial-neural-network-prediction-melting-properties-and-ideal-mole-fraction01307nas a2200181   4500008004100000022001400041245011700055210006900172260000800241300001400249490000700263520063800270100001700908700001800925700002600943700002500969856013100994       2025                        eng d  a1477-052000aAccessing polysubstituted 2-cyclopentenones via base-mediated annulation of β-keto esters and phenacyl bromides0 aAccessing polysubstituted 2cyclopentenones via basemediated annu  cMAY  a4519-45240 v233 a<p>
	A transition metal-free method is demonstrated for the synthesis of polysubstituted 2-cyclopentenone compounds, which involves the direct annulation of phenacyl bromide with beta-keto esters in a single step. This process proceeds through a base-mediated SN2 nucleophilic substitution, followed by an intramolecular aldol condensation, resulting in the formation of three C-C bonds and one ring in a cascade manner. The experimental results achieved a record high yield of highly substituted diverse 2-cyclopentenone analogues, which exhibit very good structural resemblance to biologically significant natural compounds.</p>
1 aKumar, Mohit1 aPaul, Vincent1 aGamidi, Rama, Krishna1 aSenthilkumar, Beeran  uhttps://library.ncl.res.in/content/accessing-polysubstituted-2-cyclopentenones-base-mediated-annulation-%CE%B2-keto-esters-and