University of New Mexico Center for Molecular Discovery
Screening Informatics (SI) Core
- Co-Leader: Tudor Oprea, Ph.D.
- Manages data and information exchange with the Specialty Chemistry Centers and assures that Center SI technology meets MLPCN needs and standards.
- Co-Leader: Cristian Bologa, Ph.D.
- Manages data workflow and information exchange between the cores.
- Anna Waller, PhD
- Manages the steps in the SI process starting with the formats for data collection, templates and QA/QC for data analysis, and culminating in upload to Roadrunner.
- Stephen L. Mathias, Ph.D.
- Responsible for database and system administration; webmaster; supervisor, Roadrunner project.
- Jeremy J. Yang
- Responsible for cheminformatics software design and implementation; algorithm design and implementation; data integration.
- Andrei Leitao, postdoctoral fellow
- Oleg Ursu, postdoctoral fellow
SI is responsible for coordination of laboratory information systems to track compounds and compound identifiers throughout each project, annotation, analysis and archiving assays and screening data, and management of every aspect of RoadRunner (our in house data management system) and PubChem uploads. SI is also responsible for data storage, retrieval, backup and recovery of raw data files. In conjunction with the chemical biologist, SI is responsible for initial collection of data regarding compound activities for efficient interaction with the MLPCN Chemistry Specialty Centers. The compound data returns to the chemical biologist who manages cherry picks, compound deliveries from the Chemistry Centers, and any compounds obtained by purchase. Innovation: SI creates and maintains networking tools as well as tools for visualization of multiplex data sets.
RoadrunnerRoadrunner is a chemical database and web application being developed by the NMMLSC Cheminformatics Core. Roadrunner provides online access to the chemical properties and bioactivities of small molecules. While still in the early stages of development, the application is available for use. It is intended that Roadrunner will be released as an Open Source project. The Roadrunner documentation site is here.