Computational infrastructure for automated force field development and optimization
Active Project Grant Awarded Last action
- Award ID
- R44GM150347
- Recipient
-
Attmos Inc. UEI SSCCGK68QSB7
- Awarding agency
-
National Institute of General Medical Sciences
National Institutes of Health, Department of Health and Human Services
- Obligated
- $2,228,642
Award facts
- Assistance listing
- 93.859 Biomedical Research and Research Training
- Completion date 77% complete
- Originally
- Place of performance
- East Lansing, MI 48823, USA
Award details come from USAspending.gov.
Description
- Abstract
- Our overarching goal is to provide reliable and efficient tools that can be used in structure based drug discovery (sbdd). One crucial component of sbdd is to predict the structure of a drug molecule that binds to a protein involved in a certain disease. This is usually achieved using computer tools and the process consists of two steps, namely HIT identification and lead optimization. The latter step requires high accuracy and is presently achieved by computing relative binding free energies (rbfe) using alchemical methods and molecular mechanics (MM) forcefields. Unfortunately, due to deficiencies in MM forcefields, predicted drug candidates using the sbdd process are sometimes unreliable, which is only realized at the later stages of the drug discovery process involving experimental studies or even clinical trials. To address this issue, we will create a novel, flexible and user-friendly computational infrastructure named automated force field developer and optimizer (affdo) that will allow scientists to quickly generate high-quality training datasets through high-throughput AB initio calculations and transform them into fast and accurate models which can then be used for rbfe calculations. We will engineer a commercial quality code and deploy IT on an existing web-based, user-friendly, drug development platform that is widely popular among the industrial community (openeye's orion platform).
Transactions
| Action | Obligated | Date |
|---|---|---|
| Amendment | $0 | |
| Amendment | $806,572 | |
| Amendment | $1,146,639 | |
| Amendment | -$0 | |
| Original award | $275,431 |
Quick answers
Who received award R44GM150347?
R44GM150347 was awarded to Attmos Inc. by National Institute of General Medical Sciences (National Institutes of Health) on September 30, 2023.
How much is award R44GM150347 worth?
$2,228,642 has been obligated on R44GM150347.
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