MUG '02 -- 26 Feb - 1 Mar, 2002

Capturing the Complexity of All Known Diverse Organic Chemistry Transformations

Stephan Schuerer
Libraria, Inc.


Libraria developed an easy to use Web-based platform to capture all reported diverse organic chemistries in a dynamic, flexible, and scalable format. The universe of molecules that are accessible by modern parallel synthetic methods was empirically defined by enumerating the products of large sets of building blocks in diverse chemical transformations.

The solutions to a number of chemical representation challenges where we had to push and extend the Daylight reaction toolkit technology will be disclosed for the first time. Specific problems solved include reactions with generic stereochemistry, salt forms of reactants, unbalanced reactions, multiple reaction sites and the synthesis of product mixtures, deprotection sequences, and multiple combinations thereof. All reactions and enumerated molecules are substructure searchable using the Oracle/Daylight Chemistry Cartridge with a single portal as the interface.

A variety of filters are available ranging from simple descriptor constraints (e.g. MWT, clogP, TPSA, RotBonds, etc.) to more complex forms using Dockit and QSAR. Implementation of such filters in conjunction with the enumeration of new molecules facilitates parallel high-throughput evaluation of diverse hypotheses based on both synthetic and biological experimental data.

Presentation slides:

Daylight Chemical Information Systems, Inc.