An Invitation to Open Innovation in Malaria Drug Discovery: 47 Quality Starting Points from the TCAMS
An Invitation to Open Innovation in Malaria Drug Discovery: 47 Quality Starting Points from the TCAMS
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DOI：
10.1021/ml200135p
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发表时间：
2011-10-01
影响因子：
4.2
通讯作者：
Castro, Julia
中科院分区：
文献类型：
--
作者：
Calderon, Felix;Barros, David;Castro, Julia
2010年，葛兰素史克公布了13533个用于抗疟疾先导识别的化学起点的结构。通过使用凝聚结构聚类技术，然后计算过滤器，如抗疟疾活性，理化性质，以及与已知抗疟疾结构的不同，我们已经确定了13,533,2948个先导优化的47个起点。给出了它们的结构。我们邀请潜在的合作者与我们合作，发现新的临床候选药物。
In 2010, GlaxoSmithKline published the structures of 13533 chemical starting points for antimalarial lead identification. By using an agglomerative structural clustering technique followed by computational filters such as antimalarial activity, physicochemical properties, and dissimilarity to known antimalarial structures, we have identified 47 starting points for 13,533 2948 lead optimization. Their structures are provided. We invite potential collaborators to work with us to discover new clinical candidates.