ArticleActa pharmaceutica Sinica. B2024
Deep simulated annealing for the discovery of novel dental anesthetics with local anesthesia and anti-inflammatory properties.
Article in Acta pharmaceutica Sinica. B, 2024. 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.
- Task-specific pre-training for molecular property prediction.Briefings in bioinformatics · 2026Article
- [Formula: see text] : explainable attentive transformers for identifying the factors influencing dental visits to enhance dental data completeness.BMC oral health · 2025Article
- A promising novel local anesthetic for effective anesthesia in oral inflammatory conditions through reducing mitochondria-related apoptosis.Acta pharmaceutica Sinica. B · 2025Article
- AT-17 redefines local anesthetics by targeting mitochondrial apoptosis.Acta pharmaceutica Sinica. B · 2025Article
- Exploring the antimicrobial potential of the articaine derivative in oral infections.Journal of oral microbiology · 2025Article
- TargetSA: adaptive simulated annealing for target-specific drug design.Bioinformatics (Oxford, England) · 2024Article
- Optimizing Nav1.7-Targeted Analgesics: Revealing Off-Target Effects of Spider Venom-Derived Peptide Toxins and Engineering Strategies for Improvement.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
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Authors and funding
20 authors.
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Abstract
Multifunctional therapeutics have emerged as a solution to the constraints imposed by drugs with singular or insufficient therapeutic effects. The primary challenge is to integrate diverse pharmacophores within a single-molecule framework. To address this, we introduced DeepSA, a novel edit-based generative framework that utilizes deep simulated annealing for the modification of articaine, a well-known local anesthetic. DeepSA integrates deep neural networks into metaheuristics, effectively constraining molecular space during compound generation. This framework employs a sophisticated objective function that accounts for scaffold preservation, anti-inflammatory properties, and covalent constraints. Through a sequence of local editing to navigate the molecular space, DeepSA successfully identified
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Registered trials
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