New Mexico Molecular Libraries Screening Center
Cheminformatics and Chemistry Core
Core Leader: Tudor Oprea and Jeffery Arterburn, Co-PIsCheminformatics
Cheminformatics Core Members:- Tudor Oprea, Co-PI and Director, Informatics Core
- Responsible for co-ordinating activities related to library management, post-HTS analyses, hit tractability and management, interface with the chemistry optimization groups, compound follow-up for ChemDiv compounds, and other cheminformatics and bioinformatics related activities.
- Cristian G. Bologa
- Responsible for co-ordinating virtual screening activities, including compound selection and library evaluation, and property-based calculations & QSAR.
- Steve Mathias
- Responsible for database application design and implementation; supervisor, Roadrunner project; Oracle DBA; bioinformatics programming; and webmaster.
- Jerermy J. Yang
- Responsible for database cheminformatics, algorithm design and implementation, descriptor and property-based calculations, virtual screening, post-HTS analyses, cheminformatics software design and implementation.
- Dan C. Fara, postdoctoral fellow
- Responsible for chemistry aspects of data entry and management, virtual screening, post-HTS analyses, target tractability, and property-based calculations & QSAR.
- Oleg Ursu, postdoctoral fellow
- Responsible for compound acquisition and follow-up for commercial compounds, virtual screening, post-HTS analyses, chemistry tractability, and property-based calculations & QSAR.
- Andrei Leitao, postdoctoral fellow
- Ramona Curpan, postdoctoral fellow
- Lili Halip, postdoctoral fellow
- Niranjan Kumar
- Cheminformatics programming.
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.
Chemistry
Chemistry Core Members: Here's a presentation describing the capabilities of the Chemistry group: