A Medicinal Chemist's Guide to Molecular Interactions

被引：1265

作者：

Bissantz, Caterina ^{[1
]}

Kuhn, Bernd ^{[1
]}

Stahl, Martin ^{[1
]}

机构：

[1] F Hoffmann La Roche & Cie AG, Discovery Chem, CH-4070 Basel, Switzerland

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2010年 / 53卷 / 14期

关键词：

CATION-PI INTERACTIONS; CENTER-DOT-O; PROTEIN-LIGAND BINDING; STRUCTURE-BASED DESIGN; ENTROPY-ENTHALPY COMPENSATION; PARTIALLY BOUND-STATES; CAMBRIDGE STRUCTURAL DATABASE; HYDROGEN-BONDING PROPERTIES; CRYSTAL-STRUCTURES; WATER-MOLECULES;

D O I：

10.1021/jm100112j

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

[No abstract available]

引用

页码：5061 / 5084

页数：24

共 230 条

[1] Structural competition between hydrogen bonds and halogen bonds [J].

Aakeroey, Christer B. ;

Fasulo, Meg ;

Schultheiss, Nate ;

Desper, John ;

Moore, Curtis .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (45) :13772-+

[2] Role of the active-site solvent in the thermodynamics of factor Xa ligand binding [J].

Abel, Robert ;

Young, Tom ;

Farid, Ramy ;

Berne, Bruce J. ;

Friesner, Richard A. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (09) :2817-2831

[3] Hydrogen bond structural group constants [J].

Abraham, MH ;

Platts, JA .

JOURNAL OF ORGANIC CHEMISTRY, 2001, 66 (10) :3484-3491

[4] Experimental measurement of noncovalent interactions between halogens and aromatic rings [J].

Addams, H ;

Cockroft, S ;

Guardigli, C ;

Hunter, CA ;

Lawson, KR ;

Perkins, J ;

Spey, SE ;

Urch, CJ ;

Ford, R .

CHEMBIOCHEM, 2004, 5 (05) :657-665

[5] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[6] Robust classification of "Relevant" water molecules in putative protein binding sites [J].

Amadasi, Alessio ;

Surface, J. Andrew ;

Spyrakis, Francesca ;

Cozzini, Pietro ;

Mozzarelli, Andrea ;

Kellogg, Glen E. .

JOURNAL OF MEDICINAL CHEMISTRY, 2008, 51 (04) :1063-1067

[7]

[Anonymous], 2002, PYMOL MOL GRAPHICS S

[8] Halogen bonds in biological molecules [J].

Auffinger, P ;

Hays, FA ;

Westhof, E ;

Ho, PS .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2004, 101 (48) :16789-16794

[9] Classification of water molecules in protein binding sites [J].

Barillari, Caterina ;

Taylor, Justine ;

Viner, Russell ;

Essex, Jonathan W. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (09) :2577-2587

[10] Thermodynamic penalty arising from burial of a ligand polar group within a hydrophobic pocket of a protein receptor [J].

Barratt, Elizabeth ;

Bronowska, Agnieszka ;

Vondrasek, Jiri ;

Cerny, Jiri ;

Bingham, Richard ;

Phillips, Simon ;

Homans, Steve W. .

JOURNAL OF MOLECULAR BIOLOGY, 2006, 362 (05) :994-1003

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