Computer-aided drug-discovery techniques that account for receptor flexibility

被引：60

作者：

Durrant, Jacob D. ^{[1
]}

McCammon, J. Andrew ^{[1
,2
,3
]}

机构：

[1] Univ Calif San Diego, Dept Chem & Biochem, NSF Ctr Theoret Biol Phys, La Jolla, CA 92093 USA

[2] Univ Calif San Diego, Dept Pharmacol, La Jolla, CA 92093 USA

[3] Univ Calif San Diego, Howard Hughes Med Inst, La Jolla, CA 92093 USA

来源：

CURRENT OPINION IN PHARMACOLOGY | 2010年 / 10卷 / 06期

关键词：

PROTEIN-LIGAND DOCKING; SIDE-CHAIN FLEXIBILITY; RELAXED COMPLEX SCHEME; MOLECULAR-DYNAMICS; FOLDING FUNNELS; HIV INTEGRASE; TRYPANOSOMA-BRUCEI; FLEXIBLE LIGAND; NORMAL-MODES; INDUCED-FIT;

D O I：

10.1016/j.coph.2010.09.001

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Protein flexibility plays a critical role in ligand binding to both orthosteric and allosteric sites We here review some of the computer-aided drug-design techniques currently used to account for protein flexibility, ranging from methods that probe local receptor flexibility in the region of the protein immediately adjacent to the binding site, to those that account for general flexibility in all protein regions

引用

页码：770 / 774

页数：5

共 56 条

[1] High-throughput docking for lead generation [J].

Abagyan, R ;

Totrov, M .

CURRENT OPINION IN CHEMICAL BIOLOGY, 2001, 5 (04) :375-382

[2] Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei [J].

Amaro, Rommie E. ;

Schnaufer, Achim ;

Interthal, Heidrun ;

Hol, Wim ;

Stuart, Kenneth D. ;

McCammon, J. Andrew .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2008, 105 (45) :17278-17283

[3] An improved relaxed complex scheme for receptor flexibility in computer-aided drug design [J].

Amaro, Rommie E. ;

Baron, Riccardo ;

McCammon, J. Andrew .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2008, 22 (09) :693-705

[4] Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking [J].

Anderson, AC ;

O'Neil, RH ;

Surti, TS ;

Stroud, RM .

CHEMISTRY & BIOLOGY, 2001, 8 (05) :445-457

[5] An analysis of conformational changes on protein-protein association: implications for predictive docking [J].

Betts, MJ ;

Sternberg, MJE .

PROTEIN ENGINEERING, 1999, 12 (04) :271-283

[6] Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking [J].

Bottegoni, Giovanni ;

Kufareva, Irina ;

Totrov, Maxim ;

Abagyan, Ruben .

JOURNAL OF MEDICINAL CHEMISTRY, 2009, 52 (02) :397-406

[7] A method for including protein flexibility in protein-ligand docking: Improving tools for database mining and virtual screening [J].

Broughton, HB .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2000, 18 (03) :247-+

[8] Protein complex formation by acetylcholinesterase and the neurotoxin fasciculin-2 appears to involve an induced-fit mechanism [J].

Bui, Jennifer M. ;

McCammon, J. Andrew .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2006, 103 (42) :15451-15456

[9] Designing non-peptide peptidomimetics in the 21st century: Inhibitors targeting conformational ensembles [J].

Bursavich, MG ;

Rich, DH .

JOURNAL OF MEDICINAL CHEMISTRY, 2002, 45 (03) :541-558

[10] Developing a dynamic pharmacophore model for HIV-1 integrase [J].

Carlson, HA ;

Masukawa, KM ;

Rubins, K ;

Bushman, FD ;

Jorgensen, WL ;

Lins, RD ;

Briggs, JM ;

McCammon, JA .

JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (11) :2100-2114

← 1 2 3 4 5 6 →