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  • Authors: Le, Thi Thu Huong; Marrero-Ponce, Yovani; García-Jacas, César R.; Barigye, Stephen J.; Valdés-Martiní, José R.; Rivera-Borroto, Oscar Miguel; Pino-Urias, Ricardo W.; Cubillán, Néstor; Alvarado, Ysaías J. (2015)

  • The present manuscript describes a novel 3D-QSAR alignment free method (QuBiLS-MIDAS Duplex) based on algebraic bilinear, quadratic and linear forms on the k th two-tuple spatial-(dis)similarity matrix. Generalization schemes for the inter-atomic spatial distance using diverse (dis)-similarity measures are discussed. On the other hand, normalization approaches for the two-tuple spatial-(dis)similarity matrix by using simple- and double-stochastic and mutual probability schemes are introduced. With the aim of taking into consideration particular inter-atomic interactions in total or local-fragment indices, path and length cut-off constraints are used. Also, in order to generalize the use of the linear combination of atom-level indices to yield global (molecular) definit...