Carosati E, van den Höfel N, Reif M, Randazzo GM, Stanitzki B, Stevens J, Gabbert HE, Cruciani G, Mannhold R, Mahotka C

Discovery of Novel, Potent, and Specific Cell Death Inducers in the Acute Lymphoblastic Leukemia Cell Line Jurkat.
ChemMedChem, 10, 1700-1706


Martel S, Gillerat F, Carosati E, Maiarelli D, Tetko I, Mannhold R, Carrupt P-A
Large, chemically diverse dataset of log P measurements for benchmarking studies.
Eur. J. Pharm. Sci. 48, 21-29


Sirci F, Istyastono EP, Vischer HF, Kooistra AJ, Nijmeijer S, Kuijer M, Wijtmans M, Mannhold R, Leurs R, de Esch IJP, de Graaf Ch
Optimizing Virtual Fragment Screening for GPCRs: Identification of Novel Ligands for the Histamine H3 Receptor Using Ligand- and Structure-Based Molecular Fingerprints.
J. Chem. Inf. Modeling, 52, 3308-3324

Broccatelli F, Mannhold R, Moriconi A, Giuli S, Carosati E
QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport and hERG Liability.
Molecular Pharmaceutics 9, 2290-2301

Sirci F, Goracci L, Rodriguez D, van Muijlwijk-Koezen J, Gutiérrez-de-Terán H, Mannhold R
Ligand-, Structure- and Pharmacophore-based Molecular Fingerprints: A Case Study on Adenosine A1, A2A, A2B, and A3 Receptor Antagonists.
J. Comp.-Aid. Mol. Design 26, 1247-1266


Mannhold R, Fulda S, Carosati E
IAP antagonists: Promising Candidates for Cancer Therapy.
Drug Discovery Today, 15, 210-219


Steigerwald K, Merl S, Kastrati A, Wieczorek A, Vorpahl M, Mannhold R, Vogeser M, Hausleiter J, Joner M, Schömig A, Wessely R
The pre-clinical assessment of rapamycin-eluting, durable polymer-free stent coating concepts.
Biomaterials 30, 632-837

Mannhold R, Poda GI, Ostermann C, Tetko IV
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of Log P Methods on More Than 96,000 Compounds.
J. Pharm. Sci. 98, 861-893

Tetko IV, Poda GI, Ostermann C, Mannhold R
Accurate In Silico log P Predictions: One Can’t Embrace the Unembraceable.
QSAR Comb. Sci. 28, 845-849

Raevsky OA, Liplavskiy JV, Raevskaya OE, Mannhold R
QSAR of Thermodynamics of Organic Chemicals Hydration on the Basis of Physicochemical Descriptors.
SAR & QSAR in Environm. Res. 20, 501-518

Tetko IV, Poda GI, Ostermann C, Mannhold R
Large Scale Evaluation of log P Predictors: Local Corrections May Compensate Insufficient Accuracy and Need of Experimentally Testing Every Other Compound.
Chemistry & Biodiversity 6, 1837-1844


Carosati E, Mannhold R, Wahl P, Hansen JB, Fremming T, Zamora I, Cianchetta G, Baroni M
Virtual screening for novel openers of pancreatic KATP channels.
J. Med. Chem., 50, 2117-2126

Mannhold R, Ostermann C
The Prediction of log P with Substructure-based Methods.
In: Drug Properties – Measurement and Computation (ed. R. Mannhold),
Methods and Principles in Medicinal Chemistry, vol. 37, Wiley-VCH publishers, 357-379

Sciabola S, Carosati E, Cucurull-Sanchez L, Baroni M, Mannhold R
Novel TOPP descriptors in 3D-QSAR analysis of apoptosis inducing 4-aryl-4H-chromenes: comparison versus other 2D- and 3D-descriptors.
Bioorg. Med. Chem., 15, 6450-6462


Mannhold R
Calculation of lipophilicity: a classification of methods.
In: Pharmacokinetic Profiling in Drug Research: Biological, Physicochemical, and Computational Strategies (eds. B. Testa, S. Krämer, H. Wunderli-Allenspach, G.Folkers). Verlag Helvetica Chimica Acta, 333-352

Mannhold R
Structure-activity relationships of KATP channel openers (KCOs).
Curr. Topics Med. Chem., 6, 1031-1047

Mannhold R
Lipophilicity: Its Calculation and Application in ADMET Predictions.
In: Virtual ADMET Assessment in Target Selection and Maturation (B.Testa and L.Turski, eds.), IOS Press, 43-65


Mannhold R
The impact of lipophilicity in drug research: a case report on ß-blockers.
Mini-Rev. Med. Chem., 5, 197-205

Sciabola S, Carosati E, Baroni M, Mannhold R
Comparison of Ligand-Based and Structure-Based 3D-QSAR Approaches: A Case Study on (aryl)bridged 2-aminobenzonitriles Inhibiting HIV-1 Reverse Transcriptase.
J. Med. Chem., 48, 3756-3767

Gargadennec S, Burgot G, Burgot J-L, Mannhold R, Rekker RF
LogP estimation of 1,2-dithiole-3-thiones and 1,2-dithiole-3-ones: a comparison of experimental and calculative approaches.
Pharm. Res., 22, 875-882

Berellini G, Cruciani G, Mannhold R
Pharmacophore, Drug Metabolism, and Pharmacokinetics Models on Non-Peptide Angiotensin II AT1, AT2 and mixed AT1/AT2 Receptor Antagonists.
J. Med. Chem., 48, 4389-4399

Carosati E, Spogli R, Lemoine H, Grittner D, Mannhold R, Tabarrini O, Sabatini S, Cecchetti V
Binding studies and GRIND/ALMOND-based QSAR analysis of benzothiazine-type KATP channel openers.
Bioorg. Med. Chem., 13, 5581-5591

Mannhold R, Léclerc G
Second-generation KATP channel openers.
Mini-Rev. Med. Chem., 5, 961-969 (2005)

Mannhold R, Berellini G, Carosati E, Benedetti P
Use of MIF-based VolSurf descriptors in Physicochemical and Pharmacokinetic studies.
In: Molecular Interaction Fields in Drug Discovery. (ed. G. Cruciani),
Methods and Principles in Medicinal Chemistry, vol. 27, Wiley-VCH, 173-193


Mannhold R
KATP Channel Openers: Structure-Activity Relationships and Therapeutic Potential.
Medicinal Research Reviews, 24, 213-266

Cianchetta G, Mannhold R, Cruciani G, Baroni M, Cecchetti V
Chemometric studies on the bactericidal activity of quinolones via an extended VolSurf approach.
J. Med. Chem., 47, 3193-3201

Benedetti P, Mannhold R, Cruciani G, Ottaviani G
GRIND/ALMOND investigations on CysLT1 receptor antagonists of the quinolinyl(bridged)aryl type.
Bioorg. Med. Chem., 12, 3607-3617


Cruciani G, Meniconi M, Carosati E, Zamora I, Mannhold R
VOLSURF: A Tool for Drug ADME-properties Prediction.
In: Drug Bioavailability. Estimation of Solubility, Permeability and Absorption. (eds. H. van de Waterbeemd, H. Lennernäs, P. Artursson),
Methods and Principles in Medicinal Chemistry, vol. 18, Wiley-VCH publishers, 406-419

Mannhold R, Petrauskas A
Substructure versus Whole-molecule Approaches for Calculating Log P.
QSAR Comb. Sci., 22, 466-475

Mannhold R
Octanol/water partition coefficients.
Handbook of Chemoinformatics, Vol. 3, (ed. J. Gasteiger), Wiley-VCH, 1300-1313


Salamon E, Mannhold R, Weber H, Lemoine H, Frank, W
Novel 6-Sulfonyl-Chromenes as Highly Potent KATP Channel Activators.
J. Med. Chem., 45, 1086-1097

Benedetti P, Mannhold R, Cruciani G, Pastor M
GBR Compounds and Mepyramines as Cocaine Abuse Therapeutics: Chemometric Studies on Selectivity using Grid Independent Descriptors (GRIND).
J. Med. Chem., 45, 1577-1584

Uhrig U, Höltje H-D, Mannhold R, Weber H, Lemoine H
Molecular modelling and QSAR studies on KATP channel openers of the benzopyran type.
J. Mol. Graph. Modelling, 21, 37-45

Cruciani G, Pastor M, Mannhold R
Suitability of Molecular Descriptors for Database Mining. A Comparative Analysis.
J. Med. Chem., 45, 2685-2694


Mannhold R, van de Waterbeemd H
Substructure and whole molecule approaches for calculating log P.
J. Comp.-Aid. Mol. Design 15, 337-354

Weber H, Steimer U, Mannhold R, Cruciani G
Synthesis, in-vitro skin permeation and multivariate analysis of naproxen and its derivatives.
Pharm. Res. 18, 600-607