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Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

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Handbook of Chemoinformatics
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Schellman Motif in Dehydrooligopeptides: Crystal and Molecular Structure of Boc‐Val‐ΔPhe‐Leu‐Phe‐Ala‐ΔPhe‐Leu‐OMe
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The comparative molecular surface analysis (COMSA): a novel tool for molecular design
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Description of organic reactions based on imaginary transition structures. 2. Classification of one-string reactions having an even-membered cyclic reaction graph
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Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
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Comprehensive System for Classification and Nomenclature of Organic Reactions
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Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites
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A combined application of two different neural network types for the prediction of chemical reactivity
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Representation of Molecular Electrostatic Potentials by Topological Feature Maps
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Computational Assignment of the EC Numbers for Genomic-Scale Analysis of Enzymatic Reactions
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Classification and Prediction of Reagents' Roles by FRAU System with Self-Organizing Neural Network Model

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Additional file 2 of Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor
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Additional file 3 of Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor
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