SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
https://link.springer.com/content/pdf/10.1007/s10822-021-00402-9.pdf
Reference66 articles.
1. Işık M, Bergazin TD, Fox T, Rizzi A, Chodera JD, Mobley DL (2020) Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 part II log P challenge. J Comput Aided Mol Des 34:335–370. https://doi.org/10.1007/s10822-020-00295-0
2. Mobley DL, Wymer KL, Lim NM, Guthrie JP (2014) Blind prediction of solvation free energies from the SAMPL4 challenge. J Comput Aided Mol Des 28:135–150. https://doi.org/10.1007/s10822-014-9718-2
3. Guthrie JP (2014) SAMPL4, a blind challenge for computational solvation free energies: the compounds considered. J Comput Aided Mol Des 28:151–168. https://doi.org/10.1007/s10822-014-9738-y
4. Purisima EO, Corbeil CR, Sulea T (2010) Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge. J Comput Aided Mol Des 24:373–383. https://doi.org/10.1007/s10822-010-9341-9
5. Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG (2010) Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. J Comput Aided Mol Des 24:317–333. https://doi.org/10.1007/s10822-010-9333-9
Cited by 12 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Virtual screening of cucurbituril host-guest complexes: Large-scale benchmark of end-point protocols under MM and QM Hamiltonians;Journal of Molecular Liquids;2024-08
2. Evaluation of the pK's of Quinazoline derivatives : Usage of quantum mechanical based descriptors;Journal of Molecular Structure;2024-05
3. Evaluation of the pKa's of Quinazoline Derivatives : Usage of Quantum Mechanical Based Descriptors;2023-09-02
4. Host Dynamics under General-Purpose Force Fields;Molecules;2023-08-08
5. PK/TK Considerations of Absorption Mechanisms and Rate Equations;Handbook of Pharmacokinetics and Toxicokinetics;2023-07-03
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3