广告
药品
计算生物学
化学
组合化学
计算机科学
分布(数学)
立体化学
药理学
数学
生物
数学分析
作者
Yaxia Yuan,Jianfeng Pei,Luhua Lai
摘要
We have developed a new version (2.0) of the de novo drug design program LigBuilder. With LigBuilder 2.0, the synthesis accessibility of designed compounds can be analyzed, and a cavity detection procedure is implemented to detect the positions and shapes of the binding sites on the surface of a given protein structure and to quantitatively estimate drugability. Ligands are designed to best fit the detected cavities using a set of rules for evaluation. Drug-like and privileged fragments are used to construct the ligands with the aid of internal and external absorption, distribution, metabolism, excretion, and toxicity (ADME/T) and drug-like filters.
科研通智能强力驱动
Strongly Powered by AbleSci AI