Puzzling through fragment hits in fragment based drug design

Pramod Nair; Alpeshkumar Malde; Alan Mark

Abstract

Fragment based drug design (FBDD) is an increasingly popular technique in rational drug design. Though individual fragments show weak potency, they form high quality interactions and can be easily combined to form potent lead molecules. Several alternative approaches can be used for fragment screening. Nevertheless X-ray crystallography remains the primary technique used to determine the mode of binding. However, the determination of the binding mode of small heteromolecular ligands in protein: ligand complexes based on medium resolution X-ray diffraction data is highly challenging1,2 and as high throughput X-ray crystallography used in FBDD often involves cocktails of fragments, validation of the proposed binding modes becomes a critical question.

Original language	English
Publication status	Published - 2011
Event	7th Annual SCMB Research Students Symposium - The University of Queensland, Brisbane, Australia Duration: 1 Nov 2011 → … Conference number: 7

Conference

Conference	7th Annual SCMB Research Students Symposium
Country/Territory	Australia
City	Brisbane
Period	1/11/11 → …
Other	The SCMB Research Students Symposium gives participants the chance to learn about research that is being undertaken within our School and to meet the experts behind the science.

Cite this

@conference{b1ce27bfbd664f3e9f343b7b6a1e9deb,

title = "Puzzling through fragment hits in fragment based drug design",

abstract = "Fragment based drug design (FBDD) is an increasingly popular technique in rational drug design. Though individual fragments show weak potency, they form high quality interactions and can be easily combined to form potent lead molecules. Several alternative approaches can be used for fragment screening. Nevertheless X-ray crystallography remains the primary technique used to determine the mode of binding. However, the determination of the binding mode of small heteromolecular ligands in protein: ligand complexes based on medium resolution X-ray diffraction data is highly challenging1,2 and as high throughput X-ray crystallography used in FBDD often involves cocktails of fragments, validation of the proposed binding modes becomes a critical question.",

author = "Pramod Nair and Alpeshkumar Malde and Alan Mark",

year = "2011",

language = "English",

note = "7th Annual SCMB Research Students Symposium ; Conference date: 01-11-2011",

}

TY - CONF

T1 - Puzzling through fragment hits in fragment based drug design

AU - Nair, Pramod

AU - Malde, Alpeshkumar

AU - Mark, Alan

N1 - Conference code: 7

PY - 2011

Y1 - 2011

N2 - Fragment based drug design (FBDD) is an increasingly popular technique in rational drug design. Though individual fragments show weak potency, they form high quality interactions and can be easily combined to form potent lead molecules. Several alternative approaches can be used for fragment screening. Nevertheless X-ray crystallography remains the primary technique used to determine the mode of binding. However, the determination of the binding mode of small heteromolecular ligands in protein: ligand complexes based on medium resolution X-ray diffraction data is highly challenging1,2 and as high throughput X-ray crystallography used in FBDD often involves cocktails of fragments, validation of the proposed binding modes becomes a critical question.

AB - Fragment based drug design (FBDD) is an increasingly popular technique in rational drug design. Though individual fragments show weak potency, they form high quality interactions and can be easily combined to form potent lead molecules. Several alternative approaches can be used for fragment screening. Nevertheless X-ray crystallography remains the primary technique used to determine the mode of binding. However, the determination of the binding mode of small heteromolecular ligands in protein: ligand complexes based on medium resolution X-ray diffraction data is highly challenging1,2 and as high throughput X-ray crystallography used in FBDD often involves cocktails of fragments, validation of the proposed binding modes becomes a critical question.

M3 - Abstract

T2 - 7th Annual SCMB Research Students Symposium

Y2 - 1 November 2011

ER -

Puzzling through fragment hits in fragment based drug design

Abstract

Conference

Fingerprint

Cite this