Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties P Ertl, B Rohde, P Selzer Journal of medicinal chemistry 43 (20), 3714-3717, 2000 | 3228 | 2000 |
QSAR− how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets P Gedeck, B Rohde, C Bartels Journal of chemical information and modeling 46 (5), 1924-1936, 2006 | 191 | 2006 |
IR‐, UV‐und ESR‐Spektrum des Allylradikals in einer Argon‐Matrix G Maier, HP Reisenauer, B Rohde, K Dehnicke Chemische Berichte 116 (2), 732-740, 1983 | 126 | 1983 |
Enantiomer‐differentiation induced by an enantiomeric excess during chromatography with achiral phases WL Tsai, K Hermann, E Hug, B Rohde, AS Dreiding Helvetica chimica acta 68 (8), 2238-2243, 1985 | 120 | 1985 |
Continuous similarity measure between nonoverlapping X‐ray powder diagrams of different crystal modifications HR Karfunkel, B Rohde, FJJ Leusen, RJ Gdanitz, G Rihs Journal of computational chemistry 14 (10), 1125-1135, 1993 | 65 | 1993 |
The molecule cloud-compact visualization of large collections of molecules P Ertl, B Rohde Journal of Cheminformatics 4, 1-8, 2012 | 55 | 2012 |
Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis P Ertl, J Muehlbacher, B Rohde, P Selzer SAR and QSAR in Environmental Research 14 (5-6), 321-328, 2003 | 37 | 2003 |
New leads by selective screening of compounds from large databases A Gobbi, D Poppinger, B Rohde ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 213, 67-CINF, 1997 | 13 | 1997 |
Definition of an optimal subset of organic substituents. Interactive visual comparison of various selection algorithms U Eichler, P Ertl, A Gobbi, B Rohde Internet Journal of Chemistry 2 (14), 1099-8292, 1999 | 9 | 1999 |
Developing an in-house system to support combinatorial chemistry A Gobbi, D Poppinger, B Rohde Perspectives in drug discovery and design 7, 131-158, 1996 | 9 | 1996 |
Combinatorial approaches to inhibitors of VLA-4: Piperazine-peptoid-bisarylureas I Lewis, B Rohde, M Mengus, M Weetall, S Maida, R Hugo, P Lake Molecular diversity 5, 61-73, 2000 | 7 | 2000 |
Reaction type informetrics of chemical reaction databases: how'large'is chemistry? B Rohde Special Publications of the Royal Society of Chemistry 142, 109-127, 1994 | 6 | 1994 |
Representation and manipulation of stereochemistry B Rohde Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes, 206-230, 2003 | 5 | 2003 |
Cheminformatik und Data Warehousing: Forschen mit dem Intranet P Selzer, B Rohde, P Ertl Nachrichten aus der Chemie 48 (12), 1471-1475, 2000 | 4 | 2000 |
GM-search a System for Stereochemical Substructure Search B Rohde Zentralstelle der Studentenschaft, 1988 | 4 | 1988 |
Bridging chemical and biological data: implications for pharmaceutical drug discovery JL Jenkins, J Scheiber, D Mikhailov, A Bender, A Schuffenhauer, ... Computational Approaches in Cheminformatics and Bioinformatics, 25-56, 2012 | 3 | 2012 |
Fast calculation of molecular polar surface area directly from SMILES P Ertl, B Rohde, P Selzer Daylight European User Meetting, Cambridge, UK, 2000 | 3 | 2000 |
Stereochemistry: Representation and Manipulation B Rohde Encyclopedia of Computational Chemistry 4, 2002 | 2 | 2002 |
Chromatographic fractionation of non-racemic mixtures of enantiomers on achiral phases E Hug, B Rohde, WL Tsai, AS Dreiding Chromatographia 25, 244-244, 1988 | 2 | 1988 |
PF; Rohde, B. Storage and Searching of Stereochemistry in Substructure Search Systems JM Barnard, A Cook Beyond the Structure Diagram (Proceedings of a Conference held at the …, 0 | 2 | |