title: Comparing performance of computational tools for combinatorial library design.
abstract: In using computational tools for library design it is necessary to understand the performance and limitations of available methods. This letter reports systematic comparisons of applying ligand-based and structure-based tools across therapeutic project-derived data sets. Included are assessments of performance in real-world iterative design applications and the utility of target structural information. The results suggest that combining screening and target structure information is robust; further, a well-designed screening library can compensate for lacking structural information.
authors: Deltagen Research Labs, Redwood City, CA 94063, USA. ee@sunesis.com
authors: Erik
authors: E
authors: Evensen
authors: John E
authors: JE
authors: Eksterowicz
authors: Robert V
authors: RV
authors: Stanton
authors: Connie
authors: C
authors: Oshiro
authors: Peter D J
authors: PD
authors: Grootenhuis
authors: Erin K
authors: EK
authors: Bradley
mesh_terms: D042846:CDC2-CDC28 Kinases / Q000037:antagonists & inhibitors / Q000737:chemistry; D020650:Combinatorial Chemistry Techniques; D051357:Cyclin-Dependent Kinase 2; D016208:Databases, Factual; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry; D008024:Ligands; D021281:Quantitative Structure-Activity Relationship; D012697:Serine Endopeptidases / Q000737:chemistry; D012984:Software
chemical_list: D004791:Enzyme Inhibitors; D008024:Ligands; D042846:CDC2-CDC28 Kinases; D051357:Cyclin-Dependent Kinase 2; D012697:Serine Endopeptidases