Dataset Information

SynRoute: A Retrosynthetic Planning Software.

ABSTRACT: Computer-assisted synthetic planning has seen major advancements that stem from the availability of large reaction databases and artificial intelligence methodologies. SynRoute is a new retrosynthetic planning software tool that uses a relatively small number of general reaction templates, currently 263, along with a literature-based reaction database to find short, practical synthetic routes for target compounds. For each reaction template, a machine learning classifier is trained using data from the Pistachio reaction database to predict whether new computer-generated reactions based on the template are likely to work experimentally in the laboratory. This reaction generation methodology is used together with a vectorized Dijkstra-like search of top-scoring routes organized by synthetic strategies for easy browsing by a synthetic chemist. SynRoute was able to find routes for an average of 83% of compounds based on selection of random subsets of drug-like compounds from the ChEMBL database. Laboratory evaluation of 12 routes produced by SynRoute, to synthesize compounds not from the previous random subsets, demonstrated the ability to produce feasible overall synthetic strategies for all compounds evaluated.

SUBMITTER: Latendresse M

PROVIDER: S-EPMC10498441 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature

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SynRoute: A Retrosynthetic Planning Software.

Latendresse Mario M Malerich Jeremiah P JP Herson James J Krummenacker Markus M Szeto Judy J Vu Vi-Anh VA Collins Nathan N Madrid Peter B PB

Journal of chemical information and modeling 20230827 17

Computer-assisted synthetic planning has seen major advancements that stem from the availability of large reaction databases and artificial intelligence methodologies. SynRoute is a new retrosynthetic planning software tool that uses a relatively small number of general reaction templates, currently 263, along with a literature-based reaction database to find short, practical synthetic routes for target compounds. For each reaction template, a machine learning classifier is trained using data fr ...[more]

PMID: 37635298

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Project description:Even with advanced inverse-planning techniques, radiation treatment plan opti-mization remains a very time-consuming task with great output variability, which prompted the development of more automated approaches. One commercially available technique mimics the actions of experienced human operators to pro-gressively guide the traditional optimization process with automatically created regions of interest and associated dose-volume objectives. We report on the initial evaluation of this algorithm on 10 challenging cases of locoreginally advanced head and neck cancer. All patients were treated with VMAT to 70 Gy to the gross disease and 56 Gy to the elective bilateral nodes. The results of post-treatment autoplanning (AP) were compared to the original human-driven plans (HDP). We used an objective scoring system based on defining a collection of specific dosimetric metrics and corresponding numeric score functions for each. Five AP techniques with different input dose goals were applied to all patients. The best of them averaged the composite score 8% lower than the HDP, across the patient population. The difference in median values was statistically significant at the 95% confidence level (Wilcoxon paired signed-rank test p = 0.027). This result reflects the premium the institution places on dose homogeneity, which was consistently higher with the HDPs. The OAR sparing was consistently better with the APs, the differences reaching statistical significance for the mean doses to the parotid glands (p < 0.001) and the inferior pharyngeal constrictor (p = 0.016), as well as for the maximum doses to the spinal cord (p = 0.018) and brainstem (p = 0.040). If one is prepared to accept less stringent dose homogeneity criteria from the RTOG 1016 protocol, nine APs would comply with the protocol, while providing lower OAR doses than the HDPs. Overall, AP is a promising clinical tool, but it could benefit from a better process for shifting the balance between the target dose coverage/homogeneity and OAR sparing.

Dataset Information

SynRoute: A Retrosynthetic Planning Software.

Publications

SynRoute: A Retrosynthetic Planning Software.

Similar Datasets

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