alexa Accurate Assessment Of Protein-ligand Interaction Energy In Seconds With Quantum Mechanics
ISSN: 2161-0444

Medicinal Chemistry
Open Access

Like us on:
OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Share This Page

Additional Info

Loading
Loading Please wait..
 

6th World Congress on Medicinal Chemistry and Drug Design
June 07-08, 2017 Milan, Italy

Alexander Heifetz
Evotec (UK) Ltd., UK
Keynote: Med Chem (Los Angeles)
DOI: 10.4172/2161-0444-C1-029
Abstract
The understanding of binding interactions between any protein and a small molecule is a cornerstone of any efficient structure-based drug design (SBDD) process. X-ray crystallography and homology modeling are the main source of structural information required for rational SBDD. However, even with the crystal structure in hand, visual inspection and force field-based molecular mechanics calculations often used for the rationalization of ligand-protein potency cannot always explain the full complexity of the molecular interactions. Quantum mechanical (QM) approach was always considered as promising direction to achieve this goal, however; traditional QM is not feasible for large biological systems, due to their high computational cost. FMO method offers a considerable computational speed-up over traditional QM methods. One of the key features of the FMO approach is that it can provide a list of the interactions formed between the ligand and the receptor and a chemically intuitive breakdown of these interactions. Such information is essential for medicinal chemists to be able to rationally approach modification of lead compounds in order to increase favorable interactions. Recently, we have demonstrated that FMO can be even faster (sec instead of hours) without compromising the accuracy of the calculations by combining it with density-functional tight-binding (DFTB) method. We will demonstrate the prospective application of FMO method in drug-discovery programs and in study of ligand-receptor residence time.
Biography

Alexander Heifetz is a Principal Scientist at Evotec (UK) Ltd., a drug discovery services company and Visiting Scientist at University College London in the group of Professor Andrea Townsend-Nicholson. He has more than 15 years of experience in drug discovery industry and was involved in discovery of four clinical drug candidates for treatment of anxiety, major depressive disorder, pulmonary hypertension and Alzheimer’s disease. He has more than 35 patents and 40 publications in the area of Medicinal Chemistry. In 2011, he received the Royal Society Industry Award for the development of methods for GPCR modeling. In 2001, he obtained his PhD from the Weizmann Institute of Science.

Email: [email protected]

image PDF   |   image HTML
 
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

Agri, Food, Aqua and Veterinary Science Journals

Dr. Krish

[email protected]

1-702-714-7001 Extn: 9040

Clinical and Biochemistry Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Business & Management Journals

Ronald

[email protected]

1-702-714-7001Extn: 9042

Chemical Engineering and Chemistry Journals

Gabriel Shaw

[email protected]

1-702-714-7001 Extn: 9040

Earth & Environmental Sciences

Katie Wilson

[email protected]

1-702-714-7001Extn: 9042

Engineering Journals

James Franklin

[email protected]

1-702-714-7001Extn: 9042

General Science and Health care Journals

Andrea Jason

[email protected]

1-702-714-7001Extn: 9043

Genetics and Molecular Biology Journals

Anna Melissa

[email protected]

1-702-714-7001 Extn: 9006

Immunology & Microbiology Journals

David Gorantl

[email protected]

1-702-714-7001Extn: 9014

Informatics Journals

Stephanie Skinner

[email protected]

1-702-714-7001Extn: 9039

Material Sciences Journals

Rachle Green

[email protected]

1-702-714-7001Extn: 9039

Mathematics and Physics Journals

Jim Willison

[email protected]

1-702-714-7001 Extn: 9042

Medical Journals

Nimmi Anna

[email protected]

1-702-714-7001 Extn: 9038

Neuroscience & Psychology Journals

Nathan T

[email protected]

1-702-714-7001Extn: 9041

Pharmaceutical Sciences Journals

John Behannon

[email protected]

1-702-714-7001Extn: 9007

Social & Political Science Journals

Steve Harry

[email protected]

1-702-714-7001 Extn: 9042

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords