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1

Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds

Raimund Mannhold, Gennadiy I. Poda, Claude Ostermann, Igor V. Tetko

Journal:

Journal of Pharmaceutical Sciences

Year:

2009

Language:

english

File:

PDF, 512 KB

english, 2009

2

Programs and Methods for Calculation of log P-values

Han van De Waterbeemd, Raimund Mannhold

Journal:

Molecular Informatics

Year:

1996

Language:

english

File:

PDF, 211 KB

english, 1996

3

University Drug Research: Current State and Future Perspectives

Raimund Mannhold

Journal:

Molecular Informatics

Year:

1992

Language:

english

File:

PDF, 502 KB

english, 1992

4

Suitability of Molecular Descriptors for Database Mining. A Comparative Analysis

Cruciani, Gabriele, Pastor, Manuel, Mannhold, Raimund

Journal:

Journal of Medicinal Chemistry

Year:

2002

Language:

english

File:

PDF, 354 KB

english, 2002

5

Ullmann's Encyclopedia of Industrial Chemistry || Calcium Antagonists

Mannhold, Raimund

Year:

2000

Language:

english

File:

PDF, 240 KB

english, 2000

6

The lipophilic behaviour of organic compounds: 3. The search for interconnections between reversed-phase chromatographic data and log Pfoct values

Karl Dross, Roelof F. Rekker, Gerrit de Vries, Raimund Mannhold

Journal:

Molecular Informatics

Year:

1998

Language:

english

File:

PDF, 118 KB

english, 1998

7

The lipophilic behaviour of organic compounds: 1. An updating of the hydrophobic fragmental constant approach

Raimund Mannhold, Roelof F. Rekker, Karl Dross, Greetje Bijloo, Gerrit de Vries

Journal:

Molecular Informatics

Year:

1998

Language:

english

File:

PDF, 507 KB

english, 1998

8

The lipophilic behaviour of organic compounds:2. The development of an aliphatic hydrocarbon/water fragmental system via interconnection with octanol-water partitioning data

Roelof F. Rekker, Raimund Mannhold, Greetje Bijloo, Gerrit de Vries, Karl Dross

Journal:

Molecular Informatics

Year:

1998

Language:

english

File:

PDF, 148 KB

english, 1998

9

Importance of nitrile substitution for the Ca antagonistic action of Verapamil

Raimund Mannhold, Hans-Dieter Höltje, Volker Koke

Journal:

Archiv der Pharmazie

Year:

1986

Language:

english

File:

PDF, 586 KB

english, 1986

10

Zur Wirkortanalyse herzaktiver Pharmaka

Raimund Mannhold, Raimund Kaufmann

Journal:

Archiv der Pharmazie

Year:

1986

Language:

german

File:

PDF, 528 KB

german, 1986

11

CaM-Inhibitory Actions of Ca Antagonists

Raimund Mannhold, Andreas Kramer, Wolfgang Schäfer, Petra Schramm

Journal:

Archiv der Pharmazie

Year:

1987

Language:

english

File:

PDF, 504 KB

english, 1987

12

Molecular Pharmacological Aspects of Antiarrhythmic Activity, II1): Interaction of Class I Compounds with Calmodulin

Raimund Mannhold, Werner Voigt, Aalt Bast, Hendrik Timmerman

Journal:

Archiv der Pharmazie

Year:

1990

Language:

english

File:

PDF, 330 KB

english, 1990

13

ChemInform Abstract: The Lipophilic Behavior of Organic Compounds. Part 1. An Updating of the Hydrophobic Fragmental Constant Approach

Raimund Mannhold, Roelof F. Rekker, Karl Dross, Greetje Bijloo, Gerrit De Vries

Journal:

Year:

1999

File:

PDF, 26 KB

1999

14

ChemInform Abstract: Substructure and Whole Molecule Approaches for Calculating Log P

Raimund Mannhold, Han Van de Waterbeemd

Journal:

Year:

2001

File:

PDF, 25 KB

2001

15

KATP Channel Openers: Structure—Activity Relationships and Therapeutic Potential

Raimund Mannhold

Journal:

Year:

2004

File:

PDF, 49 KB

2004

16

Interactions of antiarrhythmics with artificial phospholipid membranes

Werner Voigt, Raimund Mannhold, Jobst Limberg, Gottfried Blaschke

Journal:

Journal of Pharmaceutical Sciences

Year:

1988

Language:

english

File:

PDF, 278 KB

english, 1988

17

Comparative evaluation of the predictive power of calculation procedures for molecular lipophilicity

Raimund Mannhold, Roelof F. Rekker, Anton M. Ter Laak, Christoph Sonntag, Karl Dross, Emmanuel E. Polymeropoulos

Journal:

Journal of Pharmaceutical Sciences

Year:

1995

Language:

english

File:

PDF, 844 KB

english, 1995

18

KATP channel openers: Structure-activity relationships and therapeutic potential

Raimund Mannhold

Journal:

Medicinal Research Reviews

Year:

2004

Language:

english

File:

PDF, 925 KB

english, 2004

19

Determination of the hydrophobicity parameter RMw by reversed-phase thin-layer chromatography

Karl Dross, Christoph Sonntag, Raimund Mannhold

Journal:

Journal of Chromatography A

Year:

1994

Language:

english

File:

PDF, 975 KB

english, 1994

20

GRIND/ALMOND investigations on CysLT1 receptor antagonists of the quinolinyl(bridged)aryl type

Paolo Benedetti, Raimund Mannhold, Gabriele Cruciani, Giorgio Ottaviani

Journal:

Bioorganic & Medicinal Chemistry

Year:

2004

Language:

english

File:

PDF, 650 KB

english, 2004

21

Binding studies and GRIND/ALMOND-based 3D QSAR analysis of benzothiazine type KATP-channel openers

Emanuele Carosati, Horst Lemoine, Roberto Spogli, Dagmar Grittner, Raimund Mannhold, Oriana Tabarrini, Stefano Sabatini, Violetta Cecchetti

Journal:

Bioorganic & Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 420 KB

english, 2005

22

The pre-clinical assessment of rapamycin-eluting, durable polymer-free stent coating concepts

Kristin Steigerwald, Sabine Merl, Adnan Kastrati, Anna Wieczorek, Marc Vorpahl, Raimund Mannhold, Michael Vogeser, Jörg Hausleiter, Michael Joner, Albert Schömig, Rainer Wessely

Journal:

Year:

2009

Language:

english

File:

PDF, 1.51 MB

english, 2009

23

Novel TOPP descriptors in 3D-QSAR analysis of apoptosis inducing 4-aryl-4H-chromenes: Comparison versus other 2D- and 3D-descriptors

Simone Sciabola, Emanuele Carosati, Lourdes Cucurull-Sanchez, Massimo Baroni, Raimund Mannhold

Journal:

Bioorganic & Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 1.74 MB

english, 2007

24

Calciumantagonisten vom Dihydropyridintyp: Medizinisch-chemische und molekularpharmakologische Eigenschaften

Prof. Dr. Raimund Mannhold

Journal:

Pharmazie in unserer Zeit

Year:

1995

Language:

german

File:

PDF, 2.28 MB

german, 1995

25

Calculation Procedures for Molecular Lipophilicity: a Comparative Study

Raimund Mannhold, Karl Dross

Journal:

Molecular Informatics

Year:

1996

Language:

english

File:

PDF, 781 KB

english, 1996

26

Substructure versus Whole-molecule Approaches for Calculating Log P

Raimund Mannhold, Alanas Petrauskas

Journal:

Molecular Informatics

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

27

Accurate In Silico log P Predictions: One Can't Embrace the Unembraceable

Igor V. Tetko, Gennadiy I. Poda, Claude Ostermann, Raimund Mannhold

Journal:

Molecular Informatics

Year:

2009

Language:

english

File:

PDF, 382 KB

english, 2009

28

To the Memory of Roelof Rekker

Henk Timmerman, Raimund Mannhold

Journal:

Molecular Informatics

Year:

2009

Language:

english

File:

PDF, 88 KB

english, 2009

29

Semi-rigid analogues of the calcium antagonist verapamil: A molecular modelling study

Maria Novella Romanelli, Silvia Dei, Serena Scapecchi, Elisabetta Teodori, Fulvio Gualtieri, Roberta Budriesi, Raimund Mannhold

Journal:

Journal of Computer-Aided Molecular Design

Year:

1994

Language:

english

File:

PDF, 753 KB

english, 1994

30

Putative therapeutic applications of calmodulin antagonists

Raimund Mannhold, Hendrik Timmerman

Journal:

International Journal of Clinical Pharmacy

Year:

1992

Language:

english

File:

PDF, 596 KB

english, 1992

31

log P Estimation of 1,2-Dithiole-3-thiones and 1,2-Dithiole-3-ones: A Comparison of Experimental and Calculative Approaches

Sylvain Gargadennec, Gwenola Burgot, Jean-Louis Burgot, Raimund Mannhold, Roelof F. Rekker

Journal:

Pharmaceutical Research

Year:

2005

Language:

english

File:

PDF, 511 KB

english, 2005

32

On the precise estimation of RM values in reversed-phase thin-layer chromatography including aspects of pH dependence

Karl Dross, Christoph Sonntag, Raimund Mannhold

Journal:

Journal of Chromatography A

Year:

1993

Language:

english

File:

PDF, 674 KB

english, 1993

33

Molecular modeling and QSAR studies on KATP channel openers of the benzopyran type

Ulrike Uhrig, Hans-Dieter Höltje, Raimund Mannhold, Horst Weber, Horst Lemoine

Journal:

Journal of Molecular Graphics and Modelling

Year:

2002

Language:

english

File:

PDF, 322 KB

english, 2002

34

Multivariate analysis of experimental and computational descriptors of molecular lipophilicity

Raimund Mannhold, Gabriele Cruciani, Karl Dross, Roelof Rekker

Journal:

Journal of Computer-Aided Molecular Design

Year:

1998

Language:

english

File:

PDF, 334 KB

english, 1998

35

The hydrophobic fragmental constant approach forcalculating log P in octanol/water and aliphatic hydrocarbon/water systems

Raimund Mannhold, Roelof F. Rekker

Journal:

Perspectives in Drug Discovery and Design

Year:

2000

Language:

english

File:

PDF, 87 KB

english, 2000

36

Synthesis, In Vitro Skin Permeation Studies, and PLS-Analysis of New Naproxen Derivatives

Horst Weber, Uta Steimer, Raimund Mannhold, Gabriele Cruciani

Journal:

Pharmaceutical Research

Year:

2001

Language:

english

File:

PDF, 163 KB

english, 2001

37

Substructure and whole molecule approaches for calculating log P

Raimund Mannhold, Han van de Waterbeemd

Journal:

Journal of Computer-Aided Molecular Design

Year:

2001

Language:

english

File:

PDF, 178 KB

english, 2001

38

Drug Lipophilicity in QSAR Practice: I. A Comparison of Experimental with Calculative Approaches

Raimund Mannhold, Karl P. Dross, Roelof F. Rekker

Journal:

Molecular Informatics

Year:

1990

Language:

english

File:

PDF, 670 KB

english, 1990

39

Drug Lipophilicity in QSAR Practice: II. Aspects of RM-Determinations; Critics of RM-Corrections; Interrelations with Partition Coefficients

Karl P. Dross, Raimund Mannhold, Roelof F. Rekker

Journal:

Molecular Informatics

Year:

1992

Language:

english

File:

PDF, 672 KB

english, 1992

40

Structural dependence of the allosteric interaction of semi-rigid verapamil analogues with dihydropyridine-binding in kitten heart

Werner Voigt, M. Novella Romanelli, Horst Lemoine, Raimund Mannhold, Silvia Dei, Elisabetta Teodori, Fulvio Gualtieri

Journal:

European Journal of Pharmacology: Molecular Pharmacology

Year:

1995

Language:

english

File:

PDF, 793 KB

english, 1995

41

IAP antagonists: promising candidates for cancer therapy

Raimund Mannhold, Simone Fulda, Emanuele Carosati

Journal:

Drug Discovery Today

Year:

2010

Language:

english

File:

PDF, 1.22 MB

english, 2010

42

Relaxant activity in rat aorta and trachea, conversion to a muscarinic receptor antagonist and structure–activity relationships of new KATP activating 6-varied benzopyrans

Horst Lemoine, Horst Weber, Andrea Derix, Ulrike Uhrig, Hans-Dieter Höltje, Raimund Mannhold

Journal:

European Journal of Pharmacology

Year:

1999

Language:

english

File:

PDF, 901 KB

english, 1999

43

QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability

Broccatelli, Fabio, Mannhold, Raimund, Moriconi, Alessio, Giuli, Sandra, Carosati, Emanuele

Journal:

Molecular Pharmaceutics

Year:

2012

Language:

english

File:

PDF, 532 KB

english, 2012

44

Molecular pharmacological aspects of antiarrhythmic activity I: Class I and class III compounds and lipid peroxidation

Eleni Rekka, Raimund M. Mannhold, Aalt Bast, Hendrik Timmerman

Journal:

Biochemical Pharmacology

Year:

1990

Language:

english

File:

PDF, 675 KB

english, 1990

45

Characterization, localization and pharmacological profile of a high-affinity [3H]lidocaine binding site

Werner Voigt, Raimund Mannhold

Journal:

European Journal of Pharmacology

Year:

1989

Language:

english

File:

PDF, 724 KB

english, 1989

46

Virtual Fragment Screening: Discovery of Histamine H 3 Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints

Sirci, Francesco, Istyastono, Enade P., Vischer, Henry F., Kooistra, Albert J., Nijmeijer, Saskia, Kuijer, Martien, Wijtmans, Maikel, Mannhold, Raimund, Leurs, Rob, de Esch, Iwan J. P., de Graaf, Chri

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 7.27 MB

english, 2012

47

Large, chemically diverse dataset of logP measurements for benchmarking studies

Martel, Sophie, Gillerat, Fabrice, Carosati, Emanuele, Maiarelli, Daniele, Tetko, Igor V., Mannhold, Raimund, Carrupt, Pierre-Alain

Journal:

European Journal of Pharmaceutical Sciences

Year:

2013

Language:

english

File:

PDF, 877 KB

english, 2013

48

[Methods and Principles in Medicinal Chemistry] Molecular Drug Properties || Polar Surface Area

Mannhold, Raimund

Year:

2007

Language:

english

File:

PDF, 252 KB

english, 2007

49

Large-Scale Evaluation of log P Predictors: Local Corrections May Compensate Insufficient Accuracy and Need of Experimentally Testing Every Other Compound

Igor V. Tetko, Gennadiy I. Poda, Claude Ostermann, Raimund Mannhold

Journal:

Chemistry & Biodiversity

Year:

2009

Language:

english

File:

PDF, 307 KB

english, 2009

50

Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3receptor antagonists

Francesco Sirci, Laura Goracci, David Rodríguez, Jacqueline van Muijlwijk-Koezen, Hugo Gutiérrez-de-Terán, Raimund Mannhold

Journal:

Journal of Computer-Aided Molecular Design

Year:

2012

Language:

english

File:

PDF, 1.51 MB

english, 2012

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