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Searching Fragment Spaces with Feature Trees
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Outgoing claims: the papers this work cites, builds on, or argues with.
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The art and practice of structure-based drug design: A molecular modeling perspective
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FlexNovo : Structure‐Based Searching in Large Fragment Spaces
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Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments
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A very large diversity space of synthetically accessible compounds for use with drug design programs
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AllChem: generating and searching 1020 synthetically accessible structures
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Successful shape-Based virtual screening: The discovery of a potent inhibitor of the type I TGFβ receptor kinase (TβRI)
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Virtual screening—an overview
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SMILES. 2. Algorithm for generation of unique SMILES notation
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Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
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Prospective Exploration of Synthetically Feasible, Medicinally Relevant Chemical Space
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Topomers: A Validated Protocol for Their Self-Consistent Generation
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RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
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Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research
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Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as Queries
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Identification of Novel Inhibitors of the Transforming Growth Factor β1 (TGF-β1) Type 1 Receptor (ALK5)
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Synthesis and Activity of New Aryl- and Heteroaryl-Substituted Pyrazole Inhibitors of the Transforming Growth Factor-β Type I Receptor Kinase Domain
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Multiple-Ligand-Based Virtual Screening: Methods and Applications of the MTree Approach
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Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1011144622059openalex-snapshot
Similarity searching in large combinatorial chemistry spaces
inferredcites →https://doi.org/10.1023/a:1011326914800openalex-snapshot
Comments on the design of chemical libraries for screening
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Concept of Combinatorial De Novo Design of Drug‐like Molecules by Particle Swarm Optimization
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Diversity in Medicinal Chemistry Space
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
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Computational Fragment-Based Drug Design
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2/3D Pharmacophore definitions and their application
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Generating Multibillion Chemical Space of Readily Accessible Screening Compounds
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Target-specific novel molecules with their recipe: Incorporating synthesizability in the design process
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3D virtual screening of large combinatorial spaces
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Topological Similarity Search in Large Combinatorial Fragment Spaces
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Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space
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SynthI: A New Open-Source Tool for Synthon-Based Library Design
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Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs
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Exploration of Ultralarge Compound Collections for Drug Discovery
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Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment Spaces
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Enhanced Calculation of Property Distributions in Chemical Fragment Spaces
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Guiding Similarity Search in Chemical Fragment Spaces with Weighted Fingerprints
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Comparison of Large Chemical Spaces
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Overview: Fragment-Based Drug Design
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