MUG '03 -- 25 - 28 Feb, 2003

Capturing Chemistry - "what you see is what you get" in the world of mechanism and chemical transformations

Stephan Schurer
Libraria, Inc.


Pharmaceutical companies more then ever face the challenge to efficiently share and preserve their expert's knowledge within the organization. Most valuable experience in synthetic and medicinal chemistry is only documented in paper notebooks and the availability to other scientists is rather limited. A lot of this knowledge is eventually lost due to job fluctuation and retirement.

Libraria developed a Web-based platform to archive and share this synthetic and medicinal chemistry knowledge in a very intuitive and flexible way. Sequences of specific or generic organic reactions can be built in just the way chemists are used to. The enumeration engine automatically interprets reaction mechanisms and forms the correct expected products accordingly. The system is capable of handling multiple transformations occurring in one reaction step, generic salts, generic stereochemistry, formation of isomeric product mixtures, simultaneous reactions of one reactant on multiple sites, exhaustive transformation of all reactive sites of a building block, cyclizations, dimerizations, multi-component reactions etc.

Structure activity data can be archived and organized by biological category, assay type, biological target, and can be grouped by consistent mechanism to facilitate the development of predictive QSAR models. Illustrative computational engines have been integrated into the platform facilitating automatic assessment of all subsequently entered chemistries. Example computational engines include simple Lipinski descriptors and more complex structure-activity pharmacophoric-based models for ePotency and eSelectivity assessment within a gene family. Ongoing efforts are interfacing a variety of eADME and eTox computational models.

The Libraria platform facilitates parallel high throughput exploration and evaluation of diverse hypotheses based on both synthetic and biological empirical data. All experimental reaction chemistry, SAR data, and computational assessments can be permanently archived in the system and different levels of accessibility can be defined with a built-in administrative module.

Presentation slides:

Daylight Chemical Information Systems, Inc.