Vancouver Prostate Centre , University of British Columbia , 2660 Oak Street , Vancouver , BC V6H 3Z6 , Canada.
Eshelman School of Pharmacy , University of North Carolina , Chapel Hill , North Carolina 27599 , United States.
J Chem Inf Model. 2019 Apr 22;59(4):1306-1313. doi: 10.1021/acs.jcim.8b00747. Epub 2019 Feb 28.
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.
近年来，定量构效关系（QSAR/QSPR）建模领域已经发展成为一种可靠的新技术，能够可靠地预测新的生物活性分子。随着廉价的商业来源的合成化学品和生物活性测定法的出现，具有化学信息学知识的科学家可以轻松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，还可以获得或廉价制造候选药物，以经济地筛选所需的靶标活性、关键的脱靶效应和必要的药物样性质。作为我们药物发现管道的一部分，构建了一个新的机器学习模型，将可合成分子的化学结构与其价格联系起来。该模型是从我们的“库存”和“按需制造”的各种化学实体中训练出来的，价格从 20 美元到超过 10000 美元不等。这个新模型被编码为定量结构-价格关系（QS$R）模型。
