Abstract
Motivated by the need to augment Mercks 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.
Keywords: visual basic application (vba), virtual library tool kit (vltk), library analysis (la), qsar models
Current Topics in Medicinal Chemistry
Title: Web Enabling Technology for the Design, Enumeration, Optimization and Tracking of Compound Libraries
Volume: 5 Issue: 8
Author(s): Bradley P. Feuston, Subhas J. Chakravorty, John F. Conway, J. C. Culberson, Joseph Forbes, Bryan Kraker, Patricia A. Lennon, Craig Lindsley, Georgia B. McGaughey, Ralph Mosley, Robert P. Sheridan, Mario Valenciano and Simon K. Kearsley
Affiliation:
Keywords: visual basic application (vba), virtual library tool kit (vltk), library analysis (la), qsar models
Abstract: Motivated by the need to augment Mercks 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.
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Feuston P. Bradley, Chakravorty J. Subhas, Conway F. John, Culberson C. J., Forbes Joseph, Kraker Bryan, Lennon A. Patricia, Lindsley Craig, McGaughey B. Georgia, Mosley Ralph, Sheridan P. Robert, Valenciano Mario and Kearsley K. Simon, Web Enabling Technology for the Design, Enumeration, Optimization and Tracking of Compound Libraries, Current Topics in Medicinal Chemistry 2005; 5 (8) . https://dx.doi.org/10.2174/1568026054637656
DOI https://dx.doi.org/10.2174/1568026054637656 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
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