Journal ArticleDOI
A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes.
Antreas Afantitis,Georgia Melagraki,Haralambos Sarimveis,Panayiotis A. Koutentis,John Markopoulos,Olga Igglessi-Markopoulou +5 more
TLDR
A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting induction of apoptosis by 4-aryl-4H-chromenes and the domain of applicability which indicates the area of reliable predictions is defined.About:
This article is published in Bioorganic & Medicinal Chemistry.The article was published on 2006-10-01. It has received 89 citations till now. The article focuses on the topics: Applicability domain & Quantitative structure–activity relationship.read more
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Journal ArticleDOI
Syntheses of chromenes and chromanes via o-quinone methide intermediates
Sabrina Baptista Ferreira,Fernando de C. da Silva,Fernando de C. da Silva,Angelo C. Pinto,Daniel T. G. Gonzaga,Vitor F. Ferreira +5 more
TL;DR: This review intends to explore synthetic methodologies for the preparation of 2H-chromenes and their analog chromanes through ortho-quinone methide (o-QM) intermediates associated with inter and intramolecular hetero-Diels-Alder and electrocyclization reactions.
Journal ArticleDOI
Part I: Nitroalkenes in the synthesis of heterocyclic compounds
TL;DR: The applications of nitroalkenes in the synthesis of three to five-membered O, N and S-heterocycles, including natural products are investigated in this paper.
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Squaramide–Tertiary Amine Catalyzed Asymmetric Cascade Sulfa-Michael/Michael Addition via Dynamic Kinetic Resolution: Access to Highly Functionalized Chromans with Three Contiguous Stereocenters
Wen Yang,Yi Yang,Da-Ming Du +2 more
TL;DR: An efficient asymmetric cascade sulfa-Michael/Michael addition reaction catalyzed by a chiral bifunctional squaramide-tertiary amine catalyst has been developed and provides easy access to highly functionalized chromans with three contiguous stereocenters, including one quaternary center.
Journal ArticleDOI
Mathematical programming for piecewise linear regression analysis
TL;DR: This work proposes an efficient rule-based multivariate regression method based on piece-wise functions that achieves better prediction performance than state-of-the-arts approaches and can benefit expert systems in various applications by automatically acquiring knowledge from databases to improve the quality of knowledge base.
Journal ArticleDOI
A novel QSAR model for prediction of apoptosis-inducing activity of 4-aryl-4-H-chromenes based on support vector machine
TL;DR: The obtained results using SVM were compared with ANN and MLR; it revealed that the GA-SVM model was much better than other models and indicated the superiority of the present GA- SVM model.
References
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Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
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Computer Aided Design of Experiments
Robert W. Kennard,L. A. Stone +1 more
TL;DR: A computer oriented method which assists in the construction of response surface type experimental plans takes into account constraints met in practice that standard procedures do not consider explicitly.
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Estimating the Error Rate of a Prediction Rule: Improvement on Cross-Validation
TL;DR: In this paper, a prediction rule is constructed on the basis of some data, and then the error rate of this rule is estimated in classifying future observations using cross-validation.
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Caspases : intracellular signaling by proteolysis
Guy S. Salvesen,Vishva M. Dixit +1 more
TL;DR: It is heartening to see that the caspase 1 knockout mouse has a complete absence of IL-1 and IL-18 activity, which bodes well for targeting by synthetic protease inhibitors without interfering with essential apoptotic functions, at least in the short term.
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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
TL;DR: A set of simple guidelines for developing validated and predictive QSPR models is presented, highlighting the need to establish the domain of model applicability in the chemical space to flag molecules for which predictions may be unreliable, and some algorithms that can be used for this purpose.