CombiChem, Solid Phase and Parallel Synthesis

Combinatorial chemistry and library synthesis techniques form an important part of the lead generation and lead optimization processes. Since large numbers of molecules may be made, and even larger numbers of virtual molecules may be the starting point for a library design, then efficient computational tasks are important in the design and production of libraries. These include

• Identification and selection of reagents
• Definition and enumeration of virtual or real libraries
• Library profiling and subset selection for diversity or similarity.

These processes can be implemented either as separate workflows, or be automated as a seamless process. For chemist end users, the workflows can be deployed through a simple web interface such as Pipeline Pilot Web Port, or one of your own design.

Related Application Note:
Combinatorial Chemistry and Library Design with Pipeline Pilot

Related Software and Services

• The Chemistry Component Collection offers a comprehensive suite of molecular property calculators, filters, and manipulators for combinatorial chemistry and library design
• Discovery Studio Library design software provides a comprehensive set of tools for optimal chemical library design. Relevant software modules include:
  • DS Library Design - Maximize multiple properties simultaneously using Pareto Optimization methods. Prioritize chemical libraries using readily accessible metrics for diversity, similarity, and hundreds of physical and chemical properties.

• Web Port for web development allows protocol based applications to be presented through a web interface that is intuitive and easy to use for the chemist, but still takes full advantage of the high-speed processing and automation to tasks that Pipeline Pilot provides.
• Contract Research & Scientific Consulting Services - through access to our full suite of software, the experience computational scientists at Accelrys can collaborate with you with on your projects