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首页> 外文期刊>Journal of chemical information and modeling >Quantitative Structure-Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects
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Quantitative Structure-Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects

机译：定量结构 - 价格关系（QS $ r）建模与经济上可行的药物发现项目的发展

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摘要

In recent years, the field of quantitative structure-activity/property relationship (QSAR/QSPR) modeling has developed into a stable technology capable of reliably predicting new bioactive molecules. With the availability of inexpensive commercial sources of both synthetic chemicals and bioactivity assays, a cheminformatics-savvy scientist can readily establish a virtual drug discovery enterprise. A skilled computational chemist can not only develop a computer-aided drug discovery pipeline but also acquire or have the drug candidates made inexpensively for economical screening of desired on-target activity, critical off-target effects, and essential drug-likeness properties. As part of our drug discovery pipeline, a novel machine-learning model was built to relate chemical structures of synthetically accessible molecules to their prices. The model was trained from our "in stock" and "made on demand" diverse chemical entities, ranging in price from $20 to >$10,000. This novel model is encoded here as the quantitative structure-price relationship (QS$R) model.
机译：近年来，定量结构 - 活性/财产关系（QSAR / QSPR）建模领域已经发展成为一种能够可靠地预测新的生物活性分子的稳定技术。随着合成化学品和生物活源的廉价商业来源，化工学性 - 救世主科学家可以容易地建立虚拟药物发现企业。熟练的计算化学家不仅可以开发计算机辅助药物发现管道，而且还可以获得或使药物候选者倾省或使药物候选者统治着期望的目标活性，临界偏离目标效应和基本药物相似性。作为我们药物发现管道的一部分，建立了一种新颖的机器学习模型，以使合成可接近分子的化学结构与其价格相关。该模型从我们的“库存”和“按需”多样化化学实体培训，价格从20美元到10,000美元的价格。这部小型模型在此被编码为定量结构 - 价格关系（QS $ r）模型。

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    Fernandez Michael; Ban Fuqiang; Woo Godwin; Isaev Oleksandr; Perez Carl; Fokin Valery; Tropsha Alexander; Cherkasov Artem;

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    Univ British Columbia Vancouver Prostate Ctr 2660 Oak St Vancouver BC V6H 3Z6 Canada;

    Univ British Columbia Vancouver Prostate Ctr 2660 Oak St Vancouver BC V6H 3Z6 Canada;

    Univ British Columbia Vancouver Prostate Ctr 2660 Oak St Vancouver BC V6H 3Z6 Canada;

    Univ N Carolina Eshelman Sch Pharm Chapel Hill NC 27599 USA;

    Univ British Columbia Vancouver Prostate Ctr 2660 Oak St Vancouver BC V6H 3Z6 Canada;

    Univ Southern Calif Dept Chem Los Angeles CA 90089 USA;

    Univ N Carolina Eshelman Sch Pharm Chapel Hill NC 27599 USA;

    Univ British Columbia Vancouver Prostate Ctr 2660 Oak St Vancouver BC V6H 3Z6 Canada;

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  • 正文语种 eng
  • 中图分类 化学;化学工业;
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