Chemoinformatics

$172,824U19FY2014AINIH

University Of Pittsburgh At Pittsburgh, Pittsburgh PA

Investigators

Linked publications & trials

Paper 38928220 Paper 38339228 Paper 38182415 Paper 37460469 Paper 36980556 Paper 36441774 Paper 35446961 Paper 35149588 Paper 35101798 Paper 34621689 Paper 34615996 Paper 34613772 Paper 34208819 Paper 34087939 Paper 34033821 Paper 33854057 Paper 33684237 Paper 33679610 Paper 33603166 Paper 33126055 Paper 33110056 Paper 33035640 Paper 32438524 Paper 32289317 Paper 32289315 Paper 32275865 Paper 32219161 Paper 32215970 Paper 32134361 Paper 32080625 Paper 31883467 Paper 31419518 Paper 31295086 Paper 31201850 Paper 31071242 Paper 30981805 Paper 30928338 Paper 30879887 Paper 30861238 Paper 30855329 Paper 30804107 Paper 30762363 Paper 30680861 Paper 30674532 Paper 30626699 Paper 30552702 Paper 30531185 Paper 30525572 Paper 30499383 Paper 30385716 Paper 30333514 Paper 30320184 Paper 30226240 Paper 30217775 Paper 30198910 Paper 30184433 Paper 30177881 Paper 30150422 Paper 30055293 Paper 30050753 Paper 30029729 Paper 30009835 Paper 29964171 Paper 29939160 Paper 29935382 Paper 29895675 Paper 29802123 Paper 29755130 Paper 29747066 Paper 29610484 Paper 29584588 Paper 29581256 Paper 29437148 Paper 29391546 Paper 29245086 Paper 29242632 Paper 29140165 Paper 29053969 Paper 29035377 Paper 28985560 Paper 28835115 Paper 28661413 Paper 28619760 Paper 28438857 Paper 28347845 Paper 28306235 Paper 28212735 Paper 28202514 Paper 28145510 Paper 28064218 Paper 27984017 Paper 27982579 Paper 27941944 Paper 27842070 Paper 27842066 Paper 27794421 Paper 27773819 Paper 27701148 Paper 27636404 Paper 27591733

Abstract

The specific aims ofthe Chemoinformatics core are the following: A.I. Contribute computational expertise to the hit-to-lead activities, library design, lead optimization and identification of potential mitigators of radiation damage at the CMCR A.2. Provide computer-aided predictions of drug toxicity and metabolism A.3. Identify target-mitigator interaction pathways and networks to correlate molecular functions to physiological processes that will help in designing safe and efficient mitigators of radiation damage. The Computational Chemistry and Compu-tational Biology resources from the Department of Computational Biology (DCB) will be used to integrate workflow and dataflow for optimum effectiveness in achieving the goals ofthe CMCR projects. This integration, as indicated in Figure 1, will make possible a fast iterative virtual screening to help the project participants effectively prioritize synthesis and screening efforts.

View original record on NIH RePORTER →