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Commercial Software for Modeling of G Protein-Coupled Receptors

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
89154
Program Year/Program:
2010 / SBIR
Agency Tracking Number:
GM080726
Solicitation Year:
N/A
Solicitation Topic Code:
NIGMS
Solicitation Number:
N/A
Small Business Information
SCHRODINGER, INC.
SCHRODINGER, INC. 101 SW MAIN ST, STE 1300 PORTLAND, OR -
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 2010
Title: Commercial Software for Modeling of G Protein-Coupled Receptors
Agency: HHS
Contract: 2R44GM080726-03
Award Amount: $1,059,463.00
 

Abstract:

DESCRIPTION (provided by applicant): Dysfunction of G protein-coupled receptors (GPCRs) results in diseases as diverse as Alzheimer's, Parkinson's, diabetes, dwarfism, color blindness, retina pigmentosa and asthma. GPCRs are also involved in depression, sc hizophrenia, sleeplessness, hypertension, impotence, anxiety, stress, renal failure, several cardiovascular disorders and inflammations. Unfortunately, only a handful of GPCR crystal structures are available in the public domain. Therefore, in order to emp loy structure-based approaches to the design of drugs that target GPCRs, there is a critical need to develop technology that can lead to the production of accurate models of GPCRs. An essential part of constructing accurate GPCR models is the proper treatm ent of the lipid bilayer membrane. We propose to develop a novel commercial software package capable of performing long length-scale and time-scale molecular dynamics simulations of all-atom GPCR models in coarse grain lipid bilayer/water environments. A r ecently introduced multi-scale methodology using simplified and computationally efficient coarse-grain representations of lipid bilayers and water in combination with atomistic models for proteins has been validated in exploratory studies. This mixed AA-CG methodology will be incorporated into a powerful, user-friendly commercial software package directed at pharmaceutical and biotechnology researchers focusing on development of drugs that target class A GPCRs. PUBLIC HEALTH RELEVANCE: G protein-coup led receptors (GPCRs) are one of the most important families of target proteins for the development of new medicines; approximately 50-60% of all approved drugs on the market today target GPCRs and nearly all pharmaceutical companies are actively investiga ting GPCRs. GPCRs are involved in Alzheimer's, Parkinson's, diabetes, dwarfism, color blindness, retina pigmentosa, asthma, depression, schizophrenia, sleeplessness, hypertension, impotence, anxiety, stress, renal failure, cardiovascular disorders, and inf lammations. We propose to develop easy-to-use commercial software aimed at producing accurate models for GPCRs that can be used in the design of new medicines that target this important superfamily of proteins.

Principal Investigator:

Ramy Farid
6463669555
RAMY@SCHRODINGER.COM

Business Contact:

Ramy Farid
murco@schrodinger.com
Small Business Information at Submission:

SCHRODINGER, INC.
SCHRODINGER, INC. 101 SW MAIN ST, STE 1300 PORTLAND, OR -

EIN/Tax ID: 195428454
DUNS: N/A
Number of Employees: N/A
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No