The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
http://link.springer.com/content/pdf/10.1007/s10822-012-9541-6.pdf
Reference27 articles.
1. Head MS (2010) Docking: a domesday report. In: Merz KM, Ringe D, Reynolds CH (eds) Structure and ligand-based drug discovery. Cambridge University Press, Cambridge, pp 98–119
2. Skillman A, Geballe M, Nicholls A (2010) SAMPL2 challenge: prediction of solvation energies and tautomer ratios. J Comput Aided Mol Des 24(4):257–258
3. Carlson HA, Dunbar JB (2011) A Call to Arms: what you can do for computational drug discovery. J Chem Inf Model 51(9):2025–2026
4. Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SXM, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DWM, Hofmann F, Jose KVJ, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK (2011) Towards crystal structure prediction of complex organic compounds—a report on the fifth blind test. Acta Crystallogr Sect B, 67. doi: 10.1107/S0108768111042868
5. Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SXM, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DWM, Neumann MA, Leusen FJJ, Kendrick J, Price SL, Misquitta AJ, Karamertzanis PG, Welch GWA, Scheraga HA, Arnautova YA, Schmidt MU, van de Streek J, Wolf AK, Schweizer B (2009) Significant progress in predicting the crystal structures of small organic molecules—a report on the fourth blind test. Acta Crystallogr Sect B, 65. doi: 10.1107/S0108768109004066
Cited by 18 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. Drugging the entire human proteome: Are we there yet?;Drug Discovery Today;2024-01
2. Machine learning and ligand binding predictions: A review of data, methods, and obstacles;Biochimica et Biophysica Acta (BBA) - General Subjects;2020-06
3. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics;Journal of Computer-Aided Molecular Design;2018-11-30
4. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?;Journal of Computer-Aided Molecular Design;2018-11-30
5. The potential of computed crystal energy landscapes to aid solid-form development;Drug Discovery Today;2016-06
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