CamMedNP: building the Cameroonian 3D structural natural products database for virtual screening.
CamMedNP: building the Cameroonian 3D structural natural products database for virtual screening.
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DOI：
10.1186/1472-6882-13-88
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发表时间：
2013-04-16
影响因子：
--
通讯作者：
Efange SM
中科院分区：
文献类型：
--
作者：
Ntie-Kang F;Mbah JA;Mbaze LM;Lifongo LL;Scharfe M;Hanna JN;Cho-Ngwa F;Onguéné PA;Owono Owono LC;Megnassan E;Sippl W;Efange SM
计算机辅助药物设计 (CADD) 通常涉及大型化合物数据集的虚拟筛选 (VS)，其可用性对于药物发现方案至关重要。我们推出 CamMedNP - 一个新数据库，包含 2,500 多种天然来源的化合物，以及通过半合成获得的一些衍生物。这些是纯化合物，之前已使用现代光谱方法进行分离和表征，并由遍布喀麦隆的多个研究小组发表。在本研究中，考虑了喀麦隆植物区系 55 个植物科的 224 种不同的药用植物物种。其中约 80% 之前已在国际公认的期刊上发表和/或引用。对于每种化合物，给出了优化的3D结构、类药特性、植物来源、收集地点和目前已知的生物活性，以及参考文献。我们使用 Lipinski 的“五法则”评估了该数据库的“药物相似性”。与ChemBridge多样性数据库进行比较进行了多样性分析。 CamMedNP 对于数据库筛选和天然产品先导开发项目非常有用。
Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. We present CamMedNP - a new database beginning with more than 2,500 compounds of natural origin, along with some of their derivatives which were obtained through hemisynthesis. These are pure compounds which have been previously isolated and characterized using modern spectroscopic methods and published by several research teams spread across Cameroon. In the present study, 224 distinct medicinal plant species belonging to 55 plant families from the Cameroonian flora have been considered. About 80 % of these have been previously published and/or referenced in internationally recognized journals. For each compound, the optimized 3D structure, drug-like properties, plant source, collection site and currently known biological activities are given, as well as literature references. We have evaluated the “drug-likeness” of this database using Lipinski’s “Rule of Five”. A diversity analysis has been carried out in comparison with the ChemBridge diverse database. CamMedNP could be highly useful for database screening and natural product lead generation programs.
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影响因子：
5.6
作者：
Kuete V;Efferth T
通讯作者：
Efferth T
DOI：
10.1021/ci0200467
发表时间：
2003-01-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Feher, M;Schmidt, JM
通讯作者：
Schmidt, JM
影响因子：
1.9
作者：
Daisy, Pitchai;Singh, Sanjeev Kumar;Suveena, Sukumaran
通讯作者：
Suveena, Sukumaran
DOI：
10.2174/1386207054546469
发表时间：
2005-08-01
影响因子：
1.8
作者：
Sangma, C;Chuakheaw, D;Hannongbua, S
通讯作者：
Hannongbua, S
超自然：可搜索的可用天然化合物数据库。
影响因子：
14.9
作者：
Dunkel, Mathias;Fullbeck, Melanie;Neumann, Stefanie;Preissner, Robert
通讯作者：
Preissner, Robert