Structure–reactivity modeling using mixture-based representation of chemical reactions

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

(2015) G. Marcou et al.   Journal of Chemical Information and Modeling

Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity

(2015) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Structure–reactivity relationship in bimolecular elimination reactions based on the condensed graph of a reaction

(2015) T. I. Madzhidov et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Development of “structure-property” models in nucleophilic substitution reactions involving azides

(2015) R. I. Nugmanov et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Structure-reactivity relationships in terms of the condensed graphs of reactions

(2014) T. I. Madzhidov et al.   RUSSIAN JOURNAL OF ORGANIC CHEMISTRY

Automatic reaction mapping and reaction center detection

(2013) William Lingran Chen et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms

(2012) Christophe Muller et al.   Journal of Chemical Information and Modeling

Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

(2012) Aurélie de Luca et al.   Journal of Chemical Information and Modeling

QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

(2012) I. Oprisiu et al.   Molecular Informatics

Prediction of rate constants of S N 2 reactions by the multicomponent QSPR method

(2011) A. A. Kravtsov et al.   DOKLADY CHEMISTRY

Prediction of the preferable mechanism of nucleophilic substitution at saturated carbon atom and prognosis of S N 1 rate constants by means of QSPR

(2011) A. A. Kravtsov et al.   DOKLADY CHEMISTRY

A REPRESENTATION TO APPLY USUAL DATA MINING TECHNIQUES TO CHEMICAL REACTIONS — ILLUSTRATION ON THE RATE CONSTANT OF SN2 REACTIONS IN WATER

(2011) FRANK HOONAKKER et al.   International Journal on Artificial Intelligence Tools

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

ISIDA Property-Labelled Fragment Descriptors

(2010) Fiorella Ruggiu et al.   Molecular Informatics

Knowledge-Based Approach tode NovoDesign Using Reaction Vectors

(2009) Hina Patel et al.   Journal of Chemical Information and Modeling

SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites

(2008) Lars Ridder et al.   ChemMedChem

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

(2008) Alexandre Varnek et al.   Current Computer-Aided Drug Design

Hierarchical QSAR technology based on the Simplex representation of molecular structure

(2008) V. E. Kuz’min et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN