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Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach in the form of a condensed graph a model allowing the prediction of rate constants (logk) of Diels
Assessment of tautomer distribution using the condensed reaction graph approach molecular graph (“condensed reaction graph”) which enables to compute molecular descriptors characterizing
Predictive Models for Kinetic Parameters of Cycloaddition Reactions generated for Condensed Graph of Reaction (CGR). For a given reaction, a CGR condenses structures of all
Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach in the form of a condensed graph a model allowing the prediction of rate constants (logk) of Diels
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis graph – Condensed Graph of Reactions, which allowed us to use conventional chemoinformatics techniques
Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions vector machine and condensed graph of reaction (CGR) approaches have been used to predict
Structure–reactivity modeling using mixture-based representation of chemical reactions better than those required either explicit (Condensed Graph of Reaction) or implicit (reaction
Development of "structure-property" models in nucleophilic substitution reactions involving azides of the bimolecular nucleophilic substitution involving the azide moiety. It predicts reaction rate constants
Structure–reactivity modeling using mixture-based representation of chemical reactions better than those required either explicit (Condensed Graph of Reaction) or implicit (reaction
Structure-reactivity relationships in terms of the condensed graphs of reactions of a chemical reaction as a condensed graph, has been tested on more than 1000 bimolecular nucleophilic
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