Comparing performance of computational tools for combinatorial library design.
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.
Evensen
Erik
E
Deltagen Research Labs, Redwood City, CA 94063, USA. ee@sunesis.com
Eksterowicz
John E
JE
Stanton
Robert V
RV
Oshiro
Connie
C
Grootenhuis
Peter D J
PD
Bradley
Erin K
EK
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
D004791:Enzyme Inhibitors; D008024:Ligands; D042846:CDC2-CDC28 Kinases; D051357:Cyclin-Dependent Kinase 2; D012697:Serine Endopeptidases