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Updated: Jul 25, 2025

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来自SAMPL8挑战的分布系数和水性pKa值的COSMO-RS盲测预测

Michael Diedenhofen1, Frank Eckert2, Selman Terzi2

  • 1Dassault Systèmes Deutschland GmbH, Am Kabellager 11-13, 51063, Cologne, Germany. Michael.diedenhofen@3ds.com.

Journal of computer-aided molecular design
|June 26, 2023
PubMed
概括

在SAMPL8挑战中,导体样选模型用于现实的溶解 (COSMO-RS) 准确预测了酸特性 (pKa) 和分布系数 (logD). 在logD预测方面,COSMO-RS获得了顶级排名,pKa的准确度高,证明了它在化学性质预测中的实用性.

关键词:
在COSMO-RS的基础上,这就是COSMOtherm.分区分区分区分区分区分区分区分logD 的预测.在pKa预测预测.

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