OSIRIS, an entirely in-house developed drug discovery informatics system.
We present OSIRIS, an entirely in-house developed drug discovery informatics system. Its components cover all information handling aspects from compound synthesis via biological testing to preclinical development. Its design principles are platform and vendor independence, a consistent look and feel, and complete coverage of the drug discovery process by custom tailored applications. These include electronic laboratory notebook applications for biology and chemistry, tools for high-throughput and secondary screening evaluation, chemistry-aware data visualization, physicochemical property prediction, 3D-pharmacophore comparisons, interactive modeling, computing grid based ligand-protein docking, and more. Most applications are developed in Java and are built on top of a Java library layer that provides reusable cheminformatics functionality and GUI components such as chemical editors, structure canonicalization, substructure search, combinatorial enumeration, enhanced stereo perception, force field minimization, and conformation generation.
Sander
Thomas
T
Department of Research Informatics, Actelion Ltd., Gewerbestrasse 16, CH-4123 Allschwil, Switzerland. thomas.sander@actelion.com
Freyss
Joel
J
von Korff
Modest
M
Reich
Jacqueline Renée
JR
Rufener
Christian
C
D003628:Database Management Systems; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D008958:Models, Molecular