ArticlePNAS nexus2025
Stereochemistry-aware string-based molecular generation.
Article in PNAS nexus, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- In vitro study and in silico reveal Teucrium Polium L. methanolic extract as an apoptosis inducer and a potential Bcl-2 inhibitor for breast cancer.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2026Article
- Enhancing deep chemical reaction prediction with advanced chirality and fragment representation.Chemical communications (Cambridge, England) · 2025Article
- fragSMILES as a chemical string notation for advanced fragment and chirality representation.Communications chemistry · 2025Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials design, in molecular generative modeling. We present a detailed comparison of stereochemistry-aware and conventionally stereochemistry-unaware string-based generative approaches, utilizing both genetic algorithms and reinforcement learning-based techniques. To evaluate these models, we introduce novel benchmarks specifically designed to assess the importance of stereochemistry-aware generative modeling. Our results demonstrate that stereochemistry-aware models generally perform on par with or surpass conventional algorithms across various stereochemistry-sensitive tasks. However, we also observe that in scenarios where stereochemistry plays a less critical role, stereochemistry-aware models may face challenges due to the increased complexity of the chemical space they must navigate. This work provides insights into the trade-offs involved in incorporating stereochemical information in molecular generative models and offers guidance for selecting appropriate approaches based on specific application requirements.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.