OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System

TLDR

OSIRIS is an entirely in‑house developed drug discovery informatics system. OSIRIS comprises platform‑independent, end‑to‑end modules—from synthesis and biological testing to preclinical development—implemented in Java and featuring electronic lab notebooks, high‑throughput screening tools, cheminformatics utilities, 3D‑pharmacophore comparisons, interactive modeling, and grid‑based ligand‑protein docking.

Abstract

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.