Content area

Abstract

Currently, numerous metrics allow chemists and computational chemists to refine and filter libraries of virtual molecules in order to prioritize their synthesis. Some of the most commonly used metrics and models are QSAR models, docking scores, diverse druggability metrics, and synthetic feasibility scores to name only a few. Among the known metrics, a function which estimates the price of a novel virtual molecule and which takes into account the availability and price of starting materials has never been considered before. Being able to make such a prediction could improve and accelerate the decision-making process related to the cost-of-goods. Taking advantage of recent advances in the field of Computer Aided Synthetic Planning (CASP), we decided to investigate if the predicted retrosynthetic pathways of a given molecule and the prices of its associated starting materials could be good features to predict the price of that compound. In this work, we present a deep learning model, RetroPriceNet, that predicts the price of molecules using their predicted synthetic pathways. On a holdout test set, the model achieves better performance than the state-of-the-art model. The developed approach takes into account the synthetic feasibility of molecules and the availability and prices of the starting materials.

Details

1009240
Title
Predicting the price of molecules using their predicted synthetic pathways
Publication title
ChemRxiv; Washington
Publication year
2024
Publication date
Feb 7, 2024
Publisher
American Chemical Society
Source
chemRxiv.org
Place of publication
Washington
Country of publication
United States
University/institution
American Chemical Society (ACS), Chinese Chemical Society, Chemical Society of Japan, German Chemical Society (GDCh) and the Royal Society of Chemistry
Publication subject
e-ISSN
25732293
Source type
Working Paper
Language of publication
English
Document type
Working Paper
Publication history
 
 
Milestone dates
2024-02-06 (Submitted); 2024-02-07 (Approved); 2024-02-07 (Version 1)
ProQuest document ID
2923114639
Document URL
https://www.proquest.com/working-papers/predicting-price-molecules-using-their-predicted/docview/2923114639/se-2?accountid=208611
Copyright
© 2024. This work is licensed under https://creativecommons.org/licenses/by-nc-nd/4.0/ (the “License”). Notwithstanding the ProQuest Terms and conditions, you may use this content in accordance with the terms of the License.
Last updated
2024-02-08
Database
ProQuest One Academic