• 新闻与活动

    学术成果

Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods

"10.1021/bk-2021-1397.ch003 Publication Date:November 19, 2021"

Solvation and binding thermodynamics of a drug-like molecule is quantified by the respective free energy (FE) change that governs physical properties like log P/log D and binding affinities as well as more complex features such as solubility or permeability. The drug discovery process benefits significantly from reliable predictions of FEs, which are hence a key area for the theoretical and modeling community. Despite the clear physical background rooted in statistical mechanics, the desired accuracy goal is hard to achieve. Current modeling methods still need to be improved in various areas related to the FE problem, such as the quality of force fields and quantum-mechanical approximations, the efficiency of sampling algorithms as well as the robustness of computational workflows. In this context, blind prediction challenges, where participants are tasked with testing their computational methods and workflows on compound property predictions without knowing the experimental data, are excellent testbeds to evaluate and improve the modeling methodology. SAMPL (Statistical Assessment of the Modeling of Proteins and Ligands) and Drug Design Data Resource-Grand Challenges (D3R-GCs) represent widely known initiatives demonstrating how the “blind prediction” concept boosts the development of FE predictions. In this chapter, we summarize the status of recent SAMPL and D3R-GCs from the point of view of long-time participants, with the aim of providing the community with a collection of datasets and references.

想继续了解更多?

联系我们

我们期待您的留言

让我们知道如何为您提供帮助,我们团队将24小时内与您联系!

姓名
电话
邮箱
国家/地区
北京市
天津市
上海市
重庆市
河北省
山西省
辽宁省
吉林省
黑龙江省
江苏省
浙江省
安徽省
福建省
江西省
山东省
河南省
湖北省
湖南省
广东省
海南省
四川省
贵州省
云南省
陕西省
甘肃省
青海省
台湾省
内蒙古自治区
广西壮族自治区
西藏自治区
宁夏回族自治区
新疆维吾尔自治区
香港特别行政区
澳门特别行政区
从事行业
小分子药物研发
抗体药物研发
CRO/CDMO
投融资机构
高校/研究院所/医院
园区
生物医药产业
感兴趣的业务
小分子药物发现
抗体药物发现
药物固体形态研发
化学合成服务(含自动化合成)
实验室自动化解决方案
所在公司
是否需要业务人员跟进?
暂不需要
验证码

我已阅读并同意 太阳集团城娱8722官网隐私政策法律声明