Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method

@article{Kalszi2014Screen3DAN,
  title={Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method},
  author={Adri{\'a}n Kal{\'a}szi and D{\'a}niel Szisz and G{\'a}bor Imre and T{\'i}mea Polg{\'a}r},
  journal={Journal of chemical information and modeling},
  year={2014},
  volume={54 4},
  pages={1036-49}
}
3D shape- or volume-based virtual screening is a broadly used approach in drug discovery. In recent years a large number of publications have appeared in which these tools were compared not only to competitive methods but to docking studies as well. Studies often showed that the effectiveness of docking could be highly variable due to a large number of possible confounding factors, while ligand-based, shape-based approaches were more consistent. Here, we describe a novel, fully flexible shape… CONTINUE READING