Calderón Félix, Barros David, Bueno José María, Coterón José Miguel, Fernández Esther, Gamo Francisco Javier, Lavandera José Luís, León María Luisa, Macdonald Simon J F, Mallo Araceli, Manzano Pilar, Porras Esther, Fiandor José María, Castro Julia
Tres Cantos Medicines Development Campus, DDW, GlaxoSmithKline , Severo Ochoa 2, 28760 Tres Cantos, Spain.
Medicines for Malaria Venture (MMV) , 20, route de Pré-Bois-PO Box 1826, 1215 Geneva 15, Switzerland.
ACS Med Chem Lett. 2011 Aug 3;2(10):741-6. doi: 10.1021/ml200135p. eCollection 2011 Oct 13.
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 lead optimization. Their structures are provided. We invite potential collaborators to work with us to discover new clinical candidates.
2010年，葛兰素史克公司公布了13533个用于抗疟先导化合物识别的化学起始点的结构。通过使用凝聚结构聚类技术，再结合抗疟活性、物理化学性质以及与已知抗疟结构的差异等计算筛选方法，我们确定了47个用于先导化合物优化的起始点。文中提供了它们的结构。我们邀请潜在的合作伙伴与我们共同努力，发现新的临床候选药物。
