title: Screen3D: a novel fully flexible high-throughput shape-similarity search method.
abstract: 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-based virtual screening algorithm that does not require previous 3D conformation or conformer generation. Due to its solid consistency it can easily be used on desktop computers by non-expert scientists. The algorithm is demonstrated in a study for the investigation of β-secretase inhibitors and benchmarked on the Directory of Useful Decoys data set.
authors.affiliation: ChemAxon Ltd., Graphisoft park, Zahony u. 7, Budapest, Hungary , 1037.
authors.forename: Adrián
authors.initials: A
authors.lastname: Kalászi
authors.forename: Dániel
authors.initials: D
authors.lastname: Szisz
authors.forename: Gábor
authors.initials: G
authors.lastname: Imre
authors.forename: Tímea
authors.initials: T
authors.lastname: Polgár
mesh_terms: D000465:Algorithms; D055808:Drug Discovery; D008024:Ligands; D015394:Molecular Structure
chemical_list: D008024:Ligands