title: Web enabling technology for the design, enumeration, optimization and tracking of compound libraries.
abstract: Motivated by the need to augment Merck's in-house small molecule collection, web-based tools for designing, enumerating, optimizing and tracking compound libraries have been developed. The path leading to the current version of this Virtual Library Tool Kit (VLTK) is discussed in context of the (then) available commercial offerings and the constraints and requirements imposed by the end users. Though the effort was initiated to simplify the tasks of designing novel, drug-like and diverse compound libraries containing between 2K-10K unique entities, it has also evolved into a powerful tool for outsourcing syntheses as well as lead identification and optimization. The web tool includes components that select reagents, analyze synthons, identify backup reagents, enumerate libraries, calculate properties, optimize libraries and finally track the synthesized compounds through biological assays. In addition to accommodating project specific designs and virtual 3D library scanning, the application includes tools for parallel synthesis, laboratory automation and compound registration.
authors.affiliation: Molecular Systems Department, P.O. BOX 4, West Point, PA 19486, USA. bradley_feuston@merck.com
authors.forename: Bradley P
authors.initials: BP
authors.lastname: Feuston
authors.forename: Subhas J
authors.initials: SJ
authors.lastname: Chakravorty
authors.forename: John F
authors.initials: JF
authors.lastname: Conway
authors.forename: J Christopher
authors.initials: JC
authors.lastname: Culberson
authors.forename: Joseph
authors.initials: J
authors.lastname: Forbes
authors.forename: Bryan
authors.initials: B
authors.lastname: Kraker
authors.forename: Patricia A
authors.initials: PA
authors.lastname: Lennon
authors.forename: Craig
authors.initials: C
authors.lastname: Lindsley
authors.forename: Georgia B
authors.initials: GB
authors.lastname: McGaughey
authors.forename: Ralph
authors.initials: R
authors.lastname: Mosley
authors.forename: Robert P
authors.initials: RP
authors.lastname: Sheridan
authors.forename: Mario
authors.initials: M
authors.lastname: Valenciano
authors.forename: Simon K
authors.initials: SK
authors.lastname: Kearsley
mesh_terms: D020650:Combinatorial Chemistry Techniques; D017076:Computer-Aided Design; D016208:Databases, Factual; D020407:Internet; D046609:Libraries, Digital; D015394:Molecular Structure