ArticleJournal of computer-aided molecular design2022
FastGrow: on-the-fly growing and its application to DYRK1A.
Article in Journal of computer-aided molecular design, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- A bottom-up approach to find lead compounds in expansive chemical spaces.Communications chemistry · 2025Article
- Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual Prescreening.Journal of chemical information and modeling · 2024Article
- Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces.ACS central science · 2024Article
- SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces.Journal of computer-aided molecular design · 2024Article
- FMO-guided design of darunavir analogs as HIV-1 protease inhibitors.Scientific reports · 2024Article
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Authors and funding
8 authors.
Funding
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Abstract
Fragment-based drug design is an established routine approach in both experimental and computational spheres. Growing fragment hits into viable ligands has increasingly shifted into the spotlight. FastGrow is an application based on a shape search algorithm that addresses this challenge at high speeds of a few milliseconds per fragment. It further features a pharmacophoric interaction description, ensemble flexibility, as well as geometry optimization to become a fully fledged structure-based modeling tool. All features were evaluated in detail on a previously reported collection of fragment growing scenarios extracted from crystallographic data. FastGrow was also shown to perform competitively versus established docking software. A case study on the DYRK1A kinase, using recently reported new chemotypes, illustrates FastGrow's features in practice and its ability to identify active fragments. FastGrow is freely available to the public as a web server at https://fastgrow.plus/ and is part of the SeeSAR 3D software package.
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