Project Grant R43GM156103

Award Date 9/10/24
Completion Date 8/31/25
Dollars Obligated $307K
Federal Grant Program
93.859
Assistance Type
Project Grant
Place of Performance
Lancaster, CA 93534, USA
Similar Awards
This Project Grant award from the National Institute of General Medical Sciences (NIGMS) Biomedical Research and Research Training program (CFDA 93.859) provides $435,620 to The Regents of the University of California, San Francisco (UCSF) to develop and test algorithms for iteratively docking subsets of ultra-large small molecule libraries against molecular targets. The goal is to create a more efficient prioritization approach for virtual screening of trillion-scale make-on-demand small...
The National Institute of General Medical Sciences (NIGMS) awarded a $752,456 Project Grant under the Biomedical Research and Research Training program (CFDA 93.859) to the University of Pittsburgh. The grant, effective September 1, 2024 through July 31, 2029, supports the development and application of innovative, user-friendly computational technologies for identifying new bioactive small molecules and improving their pharmacological properties. Key focus areas include creating a database of...
This Project Grant award from the National Institute of General Medical Sciences (NIGMS) Biomedical Research and Research Training program (CFDA 93.859) will provide $786,132 to Lehigh University to develop and expand computational tools and applications in various biological systems. The key products and services to be delivered include: Further development and enhancement of the CHARMM-GUI web-based platform for constructing complex biomolecular simulation systems, including support for...
This Project Grant award of $350,000.00 from the National Institute of General Medical Sciences (NIGMS) Biomedical Research and Research Training Program (CFDA 93.859) aims to develop an artificial intelligence-based platform for optimizing peptide-based drug candidates. The key products or services to be delivered include: Methods for encoding non-canonical amino acids and cyclic peptides to enable high-performance machine learning on commercial peptide sequence, activity, stability, and...
This $365,630 federal Project Grant award, provided by the National Institute of General Medical Sciences (NIGMS) under the Biomedical Research and Research Training program (CFDA 93.859), will support Wayne State University's efforts to develop and apply multiscale models for the rational design of complex biomolecules, including nucleic acid-based imaging agents and carbohydrate-based drugs. The key objectives are to automate the creation of large, high-quality datasets with accurate...
The National Institute of General Medical Sciences (NIGMS) awarded a $467,947 Project Grant to the University of Colorado-Denver under CFDA 93.859 (Biomedical Research and Research Training program) to create bioinformatics tools that facilitate identifying genetic variants contributing to adverse drug reactions (ADRs). The key products to be delivered include: 1) A protein docking server to assess how drug variants could cause potential side effects, and 2) Online tools to identify specific...
This Project Grant award from the National Institute of General Medical Sciences (NIGMS), under the Biomedical Research and Research Training program (CFDA 93.859), provides $202,274 to develop an easy-to-use computer program for predicting the structure and degrading efficiency of proteolysis targeting chimeras (PROTACs). PROTACs are heterobifunctional molecules that induce the degradation of target proteins by recruiting them to E3 ubiquitin ligases. The awarded project aims to implement a...
This Project Grant award from the National Institute of General Medical Sciences (NIGMS) Biomedical Research and Research Training program (CFDA 93.859) provides $138,334 to the University of Southern California (USC) to develop scalable computational platforms for ligand discovery. The research aims to synergistically combine structure-based and data-driven approaches to enable rapid identification of selective and potent ligands for novel therapeutic targets, as well as ligands with new...
This $400,000 Project Grant award from the National Institute of General Medical Sciences (NIGMS) under the Biomedical Research and Research Training program (CFDA 93.859) will fund research to develop an integrated computational framework for predicting and designing "photoenzymes" - enzymes that can utilize light to catalyze non-natural chemical reactions important for pharmaceutical synthesis. The key products or services to be delivered include: 1) Machine learning-enhanced...
This $306,872 Project Grant awarded by the National Institute of General Medical Sciences (NIGMS) under the Biomedical Research and Research Training program (CFDA 93.859) supports the development of a commercial prototype for Fluid Discovery, Inc.'s "Universal Platform for Ultrahigh-Throughput Biocatalyst Evolution with Micro-Mass Spectrometry." This transformative screening platform combines scalable hardware, label-free mass spectrometry, and advanced computational techniques to...

This Project Grant award of $306,872.00 from the National Institute of General Medical Sciences (NIGMS), under the Biomedical Research and Research Training Program (CFDA 93.859), aims to develop a new 3D shape matching methodology that accounts for water molecules when comparing ligands during drug discovery. The key products and services to be delivered include:

  1. Adapting an existing algorithm (WATGEN) to predict water positions in unbound proteins and protein-ligand complexes, and calculate ligand-driven water displacement.

  2. Identifying water molecules relevant for shape matching using a combination of machine learning and empirical algorithms, and determining their "replaceability" and "displaceability" for hybrid ligand creation.

  3. Validating the new solvation-informed 3D shape matching methodology by comparing it to current waterless methods in two drug discovery contexts: evolving a first-generation sulfonylurea drug and ligand-based virtual screening.

The goal is to integrate these solvation-accounting features into the existing ADMET Predictor software platform, which is freely available to academic researchers, to improve the accuracy of drug discovery and optimization processes.

Generated 7/1/25, 4:39 AM