| The next level in chemical space navigation: going far beyond enumerable compound libraries T Hoffmann, M Gastreich Drug discovery today 24 (5), 1148-1156, 2019 | 200 | 2019 |
| Virtual screening in drug discovery J Alvarez, B Shoichet CRC press, 2005 | 195 | 2005 |
| Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function N Schneider, S Hindle, G Lange, R Klein, J Albrecht, H Briem, K Beyer, ... Journal of computer-aided molecular design 26, 701-723, 2012 | 171 | 2012 |
| Automated drawing of structural molecular formulas under constraints PC Fricker, M Gastreich, M Rarey Journal of chemical information and computer sciences 44 (3), 1065-1078, 2004 | 142 | 2004 |
| Indazole-and indole-5-carboxamides: Selective and reversible monoamine oxidase B inhibitors with subnanomolar potency NT Tzvetkov, S Hinz, P Küppers, M Gastreich, CE Müller Journal of Medicinal Chemistry 57 (15), 6679-6703, 2014 | 94 | 2014 |
| Empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications CM Marian, M Gastreich, JD Gale Physical Review B 62 (5), 3117, 2000 | 87 | 2000 |
| Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine … NT Tzvetkov, HG Stammler, B Neumann, S Hristova, L Antonov, ... European journal of medicinal chemistry 127, 470-492, 2017 | 63 | 2017 |
| Ultrafast de novo docking combining pharmacophores and combinatorics M Gastreich, M Lilienthal, H Briem, H Claussen Journal of Computer-Aided Molecular Design 20, 717-734, 2006 | 54 | 2006 |
| The FlexX database docking environment-rational extraction of receptor based pharmacophores H Claussen, M Gastreich, V Apelt, J Greene, SA Hindle, C Lemmen Current Drug Discovery Technologies 1 (1), 49-60, 2004 | 36 | 2004 |
| SAR by space: enriching hit sets from the chemical space FM Klingler, M Gastreich, OO Grygorenko, O Savych, P Borysko, ... Molecules 24 (17), 3096, 2019 | 30 | 2019 |
| Comparison of combinatorial fragment spaces and its application to ultralarge make-on-demand compound catalogs L Bellmann, P Penner, M Gastreich, M Rarey Journal of Chemical Information and Modeling 62 (3), 553-566, 2022 | 29 | 2022 |
| Magnet for the needle in haystack:“crystal structure first” fragment hits unlock active chemical matter using targeted exploration of vast chemical spaces J Müller, R Klein, O Tarkhanova, A Gryniukova, P Borysko, S Merkl, ... Journal of Medicinal Chemistry 65 (23), 15663-15678, 2022 | 27 | 2022 |
| Ab initio prediction of 15N‐NMR chemical shift in α‐boron nitride based on an analysis of connectivities M Gastreich, CM Marian Journal of computational chemistry 19 (7), 716-725, 1998 | 26 | 1998 |
| Quantitative structure–property relationships in boron nitrides: the 15N-and 11B chemical shifts CM Marian, M Gastreich Solid State Nuclear Magnetic Resonance 19 (1-2), 29-44, 2001 | 25 | 2001 |
| Navigating large chemical spaces in early-phase drug discovery M Korn, C Ehrt, F Ruggiu, M Gastreich, M Rarey Current Opinion in Structural Biology 80, 102578, 2023 | 24 | 2023 |
| Reactions in the initial stage of the CVD of BN—a quantum chemical investigation S Reinhardt, M Gastreich, CM Marian Physical Chemistry Chemical Physics 2 (5), 955-963, 2000 | 23 | 2000 |
| [(Trichlorosilyl) dichloroboryl] ethane: Synthesis and Characterisation by Means of Experiment and Theory M Gastreich, CM Marian, H Jüngermann, M Jansen European journal of inorganic chemistry 1999 (1), 75-81, 1999 | 23 | 1999 |
| Structural Properties of [(Trichlorosilyl) amino] dichloroborane M Mühlhäuser, M Gastreich, CM Marian, H Jüngermann, M Jansen The Journal of Physical Chemistry 100 (41), 16551-16554, 1996 | 21 | 1996 |
| Carboxamides vs. methanimines: crystal structures, binding interactions, photophysical studies, and biological evaluation of (indazole-5-yl) methanimines as monoamine oxidase B … NT Tzvetkov, HG Stammler, MG Georgieva, D Russo, I Faraone, ... European journal of medicinal chemistry 179, 404-422, 2019 | 20 | 2019 |
| Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities M Gastreich, JD Gale, CM Marian Physical Review B 68 (9), 094110, 2003 | 20 | 2003 |
Matthias RareyProfessor, Universität Hamburg, ZBH - Zentrum für BioinformatikVerified email at uni-hamburg.de
