Deadline
May 1, 2025
Overview
The purpose of this request for proposals (RFP) is to solicit applications for innovative pilot projects aimed at predicting and understanding protein-protein and protein-small molecule interactions involved in key biological processes associated with cardiovascular, kidney, and metabolic diseases, including obesity. The proposed projects are encouraged to utilize the American Heart Association (AHA) Protein Portal.
The AHA Protein Binding Atlas was established through a Cooperative Research and Development Agreement between the AHA and the Lawrence Livermore National Laboratory (LLNL). Its objective is to combine world-class technology and high-impact biology to develop a comprehensive reference atlas of cell-protein targets to accelerate and hone drug discovery. The AHA Protein Binding Atlas leverages the world-class high performance computing power of Lawrence Livermore National Laboratory and machine learning algorithms for protein-molecule binding predictions to refine and accelerate candidate drug selection for clinical development. The Protein Binding Atlas consists of approximately two million small molecules fully simulated against nearly 15,000 proteins to model binding predictions. The Atlas is a static database of in-silico calculations of protein-ligand interactions, as well as supplemental information for proteins and ligands, intended to provide insight into drug-candidate molecules regarding on-target interactions and off-target interactions.
The Protein Portal includes:
- 12,000 human protein models curated for molecular screening
- A library of 2 million small molecules available for binding calculations; currently contains docking/binding calculations against the entire protein database of approximately 800,000 molecules
- Molecular Docking to enable the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, as well as reverse targeting and adverse reaction
- Binding scores and current binding agents for a target, to understand if and how one target might be better than another – potential for competitive analysis for pipeline decisions
- Interaction calculations with varying degrees of completeness for an initial set of ligands: Federal Drug Administration-approved drugs, clinical trial and pre-clinical drugs, and compounds from the ChEMBL, Marine metabolite, and Foodome datasets
- Safety and Pharmacokinetic Property Predictions: For each molecule, the portal also provides prediction values related to safety and efficacy with models generated
- Protein associated pathways from Reactome, SMPDB (Small Molecule Pathway Database), and UniProt
For more information, please see the opportunity webpage.