UB Paderborn / Katalog / Suche / in CDI

Chemistry beyond the molecule

Nature (London), 2001-07, Vol.412 (6845), p.397-400

Desiraju, Gautam R

2001

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Crystal Gazing: Structure Prediction and Polymorphism

Science (American Association for the Advancement of Science), 1997-10, Vol.278 (5337), p.404-405

Desiraju, Gautam R.

1997

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A Virtual Screening Approach for Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents Based on Docking and Pharmacophore Models

Journal of chemical information and modeling, 2005-07, Vol.45 (4), p.1101-1108

2005

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3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods

Bioorganic & medicinal chemistry letters, 2006-02, Vol.16 (4), p.1014-1020

2006

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Virtual Screening of 4-Anilinoquinazoline Analogues as EGFR Kinase Inhibitors: Importance of Hydrogen Bonds in the Evaluation of Poses and Scoring Functions

Journal of chemical information and modeling, 2005-05, Vol.45 (3), p.725-738

2005

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Computer-Aided Design of Selective COX-2 Inhibitors: Comparative Molecular Field Analysis, Comparative Molecular Similarity Indices Analysis, and Docking Studies of Some 1,2-Diarylimidazole Derivatives

Journal of medicinal chemistry, 2002-10, Vol.45 (22), p.4847-4857

2002

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Virtual Special Issue on Structural Chemistry in India: Emerging Themes

Crystal growth & design, 2011-07, Vol.11 (7), p.2661-2661

Desiraju, G. R

2011

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Ligand Coordinate Analysis of SC-558 from the Active Site to the Surface of COX-2: A Molecular Dynamics Study

Journal of chemical information and modeling, 2006-07, Vol.46 (4), p.1784-1794

2006

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Crystal structures of polynuclear aromatic hydrocarbons. Classification, rationalization and prediction from molecular structure

Acta crystallographica. Section B, Structural science, 1989-10, Vol.45 (5), p.473-482

1989

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Saccharin Salts of Active Pharmaceutical Ingredients, Their Crystal Structures, and Increased Water Solubilities

Crystal growth & design, 2005-11, Vol.5 (6), p.2299-2309

2005

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Saccharin as a salt former. Enhanced solubilities of saccharinates of active pharmaceutical ingredients

Chemical communications (Cambridge, England), 2005-02 (8), p.1073-1075

2005

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A systematic analysis of packing energies and other packing parameters for fused-ring aromatic hydrocarbons

Acta crystallographica. Section B, Structural science, 1988-08, Vol.44 (4), p.427-434

1988

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Hydrogen Bridges in Crystal Engineering: Interactions without Borders

Accounts of chemical research, 2002-07, Vol.35 (7), p.565-573

Desiraju, Gautam R

2002

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The C−H···O Hydrogen Bond: Structural Implications and Supramolecular Design

Accounts of chemical research, 1996-09, Vol.29 (9), p.441-449

Desiraju, Gautam R

1996

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The nature of halogen•••halogen interactions: are short halogen contacts due to specific attractive forces or due to close packing of nonspherical atoms?

Journal of the American Chemical Society, 1989-11, Vol.111 (23), p.8725-8726

1989

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Insights into ligand selectivity in nitric oxide synthase isoforms: A molecular dynamics study

Journal of molecular graphics & modelling, 2007-09, Vol.26 (2), p.457-470

2007

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Area correction of multi-atom–acceptor hydrogen bond frequency distributions

Chemical communications (Cambridge, England), 2001-01 (8), p.703-704

2001

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The hydrogen-bond C-H donor and π-acceptor characteristics of three-membered rings

Acta crystallographica. Section B, Structural science, 1996-08, Vol.52 (4), p.734-745

1996

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Crystal and co-crystal

CrystEngComm, 2003-11, Vol.5 (82), p.466

Desiraju, Gautam R.

2003

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Supramolecular Structures – Reason and Imagination

Acta crystallographica. Section A, Foundations of crystallography, 1998-11, Vol.54 (6‐1), p.934-944

1998

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C-H...O packing motifs in some cyclopenta[a]phenanthrenes

Acta crystallographica. Section B, Structural science, 1993-10, Vol.49 (5), p.880-892

1993

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The Crystal As a Supramolecular Entity

Desiraju, Gautam R

1, 1996

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The all-chemist

Nature (London), 2000-11, Vol.408 (6811), p.407-407

Desiraju, G R

2000

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Crystal engineering. From molecules to materials

Journal of molecular structure, 2003-08, Vol.656 (1-3), p.5-15

Desiraju, Gautam R

2003

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NH...O, OH...O, and CH...O hydrogen bonds in protein-ligand complexes: Strong and weak interactions in molecular recognition

Proteins, structure, function, and bioinformatics, 2004-02, Vol.54 (2), p.247-259

2004

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Chemistry beyond the molecule

Crystal Gazing: Structure Prediction and Polymorphism

A Virtual Screening Approach for Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents Based on Docking and Pharmacophore Models

3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods

Virtual Screening of 4-Anilinoquinazoline Analogues as EGFR Kinase Inhibitors: Importance of Hydrogen Bonds in the Evaluation of Poses and Scoring Functions

Computer-Aided Design of Selective COX-2 Inhibitors: Comparative Molecular Field Analysis, Comparative Molecular Similarity Indices Analysis, and Docking Studies of Some 1,2-Diarylimidazole Derivatives

Virtual Special Issue on Structural Chemistry in India: Emerging Themes

Ligand Coordinate Analysis of SC-558 from the Active Site to the Surface of COX-2: A Molecular Dynamics Study

Crystal structures of polynuclear aromatic hydrocarbons. Classification, rationalization and prediction from molecular structure

Saccharin Salts of Active Pharmaceutical Ingredients, Their Crystal Structures, and Increased Water Solubilities

Saccharin as a salt former. Enhanced solubilities of saccharinates of active pharmaceutical ingredients

A systematic analysis of packing energies and other packing parameters for fused-ring aromatic hydrocarbons

Hydrogen Bridges in Crystal Engineering: Interactions without Borders

The C−H···O Hydrogen Bond: Structural Implications and Supramolecular Design

The nature of halogen•••halogen interactions: are short halogen contacts due to specific attractive forces or due to close packing of nonspherical atoms?

Insights into ligand selectivity in nitric oxide synthase isoforms: A molecular dynamics study

Area correction of multi-atom–acceptor hydrogen bond frequency distributions

The hydrogen-bond C-H donor and π-acceptor characteristics of three-membered rings

Crystal and co-crystal

Supramolecular Structures – Reason and Imagination

C-H...O packing motifs in some cyclopenta[a]phenanthrenes

The Crystal As a Supramolecular Entity

The all-chemist

Crystal engineering. From molecules to materials

NH...O, OH...O, and CH...O hydrogen bonds in protein-ligand complexes: Strong and weak interactions in molecular recognition

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