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In Silico Fragment-Based Drug Discovery: Setup and Validation of a Fragment-to-Lead Computational Protocol Using S4MPLE

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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CONFIRM: connecting fragments found in receptor molecules

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Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation

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Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide

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The multiple roles of computational chemistry in fragment-based drug design

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The multi-copy simultaneous search methodology: a fundamental tool for structure-based drug design

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De novo design by pharmacophore-based searches in fragment spaces

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AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

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Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints

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The rise of fragment-based drug discovery

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FTMAP: extended protein mapping with user-selected probe molecules

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DOGS: Reaction-Driven de novo Design of Bioactive Compounds

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Advances in fragment-based drug discovery platforms

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Contributions of Computational Chemistry and Biophysical Techniques to Fragment-Based Drug Discovery

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Fragment-Based Drug Design: Computational and Experimental State of the Art

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Library Design for Fragment Based Screening

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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