ArticleACS central science2024
Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces.
Article in ACS central science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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Who cites it
8 citing papers in PubMed.
- Identification of potential SARS-CoV-2 MJournal of computer-aided molecular design · 2026Article
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- COFFEE-PRESC: A Fast Prescreening Method Using Compound Retrieval by Pairwise Positional Relationship of Representative Fragments.Journal of chemical information and modeling · 2026Article
- Structure-Guided Discovery of CHI3L1 Inhibitors from Ultralarge Chemical Spaces for Glioblastoma Therapy.ACS omega · 2026Article
- Ultra-large library screening with an evolutionary algorithm in Rosetta (REvoLd).Communications chemistry · 2025Article
- Discovery of orally active and serine-targeting covalent inhibitors against hCES2A for ameliorating irinotecan-triggered gut toxicity.Acta pharmaceutica Sinica. B · 2025Article
- A bottom-up approach to find lead compounds in expansive chemical spaces.Communications chemistry · 2025Article
- SAVI Space-combinatorial encoding of the billion-size synthetically accessible virtual inventory.Scientific data · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Ultralarge chemical spaces describing several billion compounds are revolutionizing hit identification in early drug discovery. Because of their size, such chemical spaces cannot be fully enumerated and require ad-hoc computational tools to navigate them and pick potentially interesting hits. We here propose a structure-based approach to ultralarge chemical space screening in which commercial chemical reagents are first docked to the target of interest and then directly connected according to organic chemistry and topological rules, to enumerate drug-like compounds under three-dimensional constraints of the target. When applied to bespoke chemical spaces of different sizes and chemical complexity targeting two receptors of pharmaceutical interest (estrogen β receptor, dopamine D3 receptor), the computational method was able to quickly enumerate hits that were either known ligands (or very close analogs) of targeted receptors as well as chemically novel candidates that could be experimentally confirmed by
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Registered trials
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