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Reaction-MQL: Line Notation for Functional Transformation
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Structure and reaction based evaluation of synthetic accessibility
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The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA
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Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness
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Computer-assisted reaction prediction and synthesis design
inferredcites →https://doi.org/10.1016/s0003-2670(00)82066-8openalex-snapshot
The SYNGEN approach to synthesis design
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ci600305hopenalex-snapshot
Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching
inferredcites →https://doi.org/10.1021/ci600470qopenalex-snapshot
Molecules in Silico: A Graph Description of Chemical Reactions
inferredcites →https://doi.org/10.1021/ci6005307openalex-snapshot
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci700043uopenalex-snapshot
Ontology Aided Modeling of Organic Reaction Mechanisms with Flexible and Fragment Based XML Markup Procedures
inferredcites →https://doi.org/10.1021/ci700433dopenalex-snapshot
Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database
inferredcites →https://doi.org/10.1021/ci970429iopenalex-snapshot
RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ja960027bopenalex-snapshot
Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network
inferredcites →https://doi.org/10.1108/14684520110403768openalex-snapshot
CrossFire: a structural revolution for chemists
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00672.xopenalex-snapshot
Concept of Combinatorial De Novo Design of Drug‐like Molecules by Particle Swarm Optimization
inferredcites →https://doi.org/10.1128/aac.45.9.2571-2576.2001openalex-snapshot
Virtual Screening of Combinatorial Libraries across a Gene Family: in Search of Inhibitors of Giardia lamblia Guanine Phosphoribosyltransferase
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Generation of Chemical Transformations: Reaction Pathways Prediction and Synthesis Design
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Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
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From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space
inferred← citeshttps://doi.org/10.1002/minf.201600044openalex-snapshot
A Pareto Algorithm for Efficient De Novo Design of Multi‐functional Molecules
inferred← citeshttps://doi.org/10.1021/acs.accounts.4c00261openalex-snapshot
Reaction Templates: Bridging Synthesis Knowledge and Artificial Intelligence
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch008openalex-snapshot
Coping with Complexity in Ligand-Based De Novo Design
inferred← citeshttps://doi.org/10.1021/ci200379popenalex-snapshot
A Collection of Robust Organic Synthesis Reactions for In Silico Molecule Design
inferred← citeshttps://doi.org/10.1021/jacsau.1c00303openalex-snapshot
Chemputation and the Standardization of Chemical Informatics
inferred← citeshttps://doi.org/10.1186/1752-153x-3-s1-p68openalex-snapshot
Virtual chemical reactions for drug design
inferred← citeshttps://doi.org/10.1186/s13321-018-0295-6openalex-snapshot
Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1002380openalex-snapshot
DOGS: Reaction-Driven de novo Design of Bioactive Compounds
inferred← citeshttps://doi.org/10.3390/ph4091236openalex-snapshot
Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library
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