【摘 要】
：
To increase the applicability of computational de novo drugdesign,we have developed a new generation of this program,LigBuilder 2.0.With this version,the synthesis accessibility ofdesigned compounds c
【机 构】
：
Center for Quantitative Biology,Peking University,Beijing 100871;Department of Biomedical Engineerin
【出 处】
：
第九届IUPAC化学生物学国际研讨会暨第八届世界华人药物化学研讨会
论文部分内容阅读
To increase the applicability of computational de novo drugdesign,we have developed a new generation of this program,LigBuilder 2.0.With this version,the synthesis accessibility ofdesigned compounds can be analyzed with the aid of anembedded chemical reaction database and a retro-synthesisanalyzer.A cavity detection procedure is also implemented todetect the positions and shapes of binding sites on the surface of agiven protein structure and to quantitatively estimate their drugability.Moreover,using a set of evaluation rules,ligandscan be designed to best fit the identified cavities.Drug-like andprivileged fragments can be used to construct ligands with the aidof internal and external absorption,distribution,metabolism,excretion,and toxicity(ADME/T) and drug-like filters.
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