ArticleJournal of computer-aided molecular design2008
CONFIRM: connecting fragments found in receptor molecules.
Article in Journal of computer-aided molecular design, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Trends in the research and development of peptide drug conjugates: artificial intelligence aided design.Frontiers in pharmacology · 2025Review
- Construction of Histone-Protein Complex Structures by Peptide Growing.International journal of molecular sciences · 2023Article
- Targeting RNA structures in diseases with small molecules.Essays in biochemistry · 2020Review
- Deep Generative Models for 3D Linker Design.Journal of chemical information and modeling · 2020Article
- Customizable de novo design strategies for DOCK: Application to HIVgp41 and other therapeutic targets.Journal of computational chemistry · 2017Article
- Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag.Journal of chemical information and modeling · 2017Article
- Challenges of fragment screening.Journal of computer-aided molecular design · 2009Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A novel algorithm for the connecting of fragment molecules is presented and validated for a number of test systems. Within the CONFIRM (Connecting Fragments Found in Receptor Molecules) approach a pre-prepared library of bridges is searched to extract those which match a search criterion derived from known experimental or computational binding information about fragment molecules within a target binding site. The resulting bridge 'hits' are then connected, in an automated fashion, to the fragments and docked into the target receptor. Docking poses are assessed in terms of root-mean-squared deviation from the known positions of the fragment molecules, as well as docking score should known inhibitors be available. The creation of the bridge library, the full details and novelty of the CONFIRM algorithm, and the general applicability of this approach within the field of fragment-based de novo drug design are discussed.
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Registered trials
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