在药物设计中,根据候选分子的理化性质等筛选候选分子非常重要。在本讲座中,从ChEMBL(Talktorial T001)中获取的化合物将根据利宾西克五原则进行筛选,只保留口服生物可用性化合物。 01 原理 在虚拟筛选中,我们旨在预测一种化合物是否可能与特定靶点结合并发生相互作用。但是,如果我们想确定一种新药,那么这种化合物能否到...
Moreover, further analysis of the industry record of converting leads to drugs has led to the definition of a concept of "lead-likeness" which has helped better rationalize lead selection criteria and develop lead discovery approaches other than HTS, such as fragment-based screening. Lead-likeness...
Chapter 12 – Lead-Likeness and Drug-LikenessSeveral major changes in drug discovery paradigms have occurred, driven both by the pressure to increase the productivity of pharmaceutical research and by expanding knowledge of the underlying biology of diseases. The genomics "revolution" of the ...
Lead-Likeness and Drug-Likeness 来自 Elsevier 喜欢 0 阅读量: 33 作者: A Polinsky 摘要: Several major changes in drug discovery paradigms have occurred, driven both by the pressure to increase the productivity of pharmaceutical research and by expanding knowledge of the underlying biology of ...
Properties guiding drug- and lead-likeness. In: Mannhold R, editor. Molecular drug properties, measurement and prediction (Ch. 17) Weinheim: Wiley; 2008. pp. 441–461.Muresan, S, Sadowski, J Properties guiding drug- and lead-likeness. In: Mannhold, R eds. (2008) Molecular drug ...
Moreover, further analysis of the industry record of converting leads to drugs has led to the definition of a concept of "lead-likeness" which has helped better rationalize lead selection criteria and develop lead discovery approaches other than HTS, such as fragment-based screening. Lead-likeness...
Lead-Likeness and Drug-Likeness-Chapter 12Alex Polinsky
To this end we have used a set of structural and physicochemical filters for leadlikeness that was developed in-house. These 45 supplier libraries contained a total of 5.3 million structures, of which 49% (2,592,778 structures) turned out to be unique, and only 12% (...
The de-selection of compounds that are 'nonleadlike' binders (and bonders) and the proactive selection of those compounds that are 'leadlike' in their binding to the target are vital components of the screening effort. The physiochemical properties of leadlikeness and the surprising differences ...
Box 1. The properties of leadlikeness as compared with the properties of druglikenessGilbert M. Rishton