Large-scale assessment of binding free energy calculations in active drug discovery projects CEM Schindler, H Baumann, A Blum, D Böse, HP Buchstaller, ... Journal of Chemical Information and Modeling 60 (11), 5457-5474, 2020 | 184 | 2020 |
Accurate binding free energy predictions in fragment optimization TB Steinbrecher, M Dahlgren, D Cappel, T Lin, L Wang, G Krilov, R Abel, ... Journal of chemical information and modeling 55 (11), 2411-2420, 2015 | 128 | 2015 |
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia G Minuesa, SK Albanese, W Xie, Y Kazansky, D Worroll, A Chow, ... Nature communications 10 (1), 2691, 2019 | 116 | 2019 |
Direct estimate of the conjugative and hyperconjugative stabilization in diynes, dienes, and related compounds D Cappel, S Tüllmann, A Krapp, G Frenking Angewandte Chemie International Edition 44 (23), 3617-3620, 2005 | 101 | 2005 |
Novel inverse binding mode of indirubin derivatives yields improved selectivity for DYRK kinases V Myrianthopoulos, M Kritsanida, N Gaboriaud-Kolar, P Magiatis, ... ACS Medicinal Chemistry Letters, 0 | 77 | |
Relative binding free energy calculations applied to protein homology models D Cappel, ML Hall, EB Lenselink, T Beuming, J Qi, J Bradner, W Sherman Journal of chemical information and modeling 56 (12), 2388-2400, 2016 | 70 | 2016 |
Calculating water thermodynamics in the binding site of proteins–applications of WaterMap to drug discovery D Cappel, W Sherman, T Beuming Current Topics in Medicinal Chemistry 17 (23), 2586-2598, 2017 | 67 | 2017 |
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling D Cappel, SL Dixon, W Sherman, J Duan Journal of Computer-Aided Molecular Design, 2014 | 48 | 2014 |
Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptorβ (PDGF-Rβ) Guided by Water Thermodynamics(Link) R Horbert, B Pinchuk, E Johannes, J Schlosser, D Schmidt, D Cappel, ... J. Med. Chem., 2014 | 48 | 2014 |
Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase O Koch, D Cappel, M Nocker, T Jäger, L Flohé, CA Sotriffer, PM Selzer PLoS One 8 (2), e56788, 2013 | 45 | 2013 |
Direkte Bestimmung der konjugativen und hyperkonjugativen Stabilisierung in Diinen, Dienen und verwandten Verbindungen D Cappel, S Tüllmann, A Krapp, G Frenking Angewandte Chemie 117 (23), 3683-3686, 2005 | 28 | 2005 |
Probing the dynamic nature of water molecules and their influences on ligand binding in a model binding site D Cappel, R Wahlström, R Brenk, CA Sotriffer Journal of chemical information and modeling 51 (10), 2581-2594, 2011 | 24 | 2011 |
Impact of different automated binding pose generation approaches on relative binding free energy simulations D Cappel, S Jerome, G Hessler, H Matter Journal of Chemical Information and Modeling 60 (3), 1432-1444, 2020 | 21 | 2020 |
Theoretical studies of ethylene addition to transition metal compounds with carbene and oxo groups LnM(CH2)(O) R Haunschild, C Loschen, S Tüllmann, D Cappel, M Hölscher, ... Journal of physical organic chemistry 20 (1), 11-18, 2007 | 18 | 2007 |
Ethylene addition to OsO3 (CH2)–A theoretical study D Cappel, S Tüllmann, C Loschen, MC Holthausen, G Frenking Journal of organometallic chemistry 691 (21), 4467-4473, 2006 | 15 | 2006 |
The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein–Carbohydrate Recognition M Ruvinsky, Aloni, Cappel, Higgs, Marshall, Rotkiewicz, Repasky, Feher ... ChemMedChem, 2018 | 8 | 2018 |
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects; 2020 C Schindler, H Baumann, A Blum, D Böse, HP Buchstaller, L Burgdorf, ... Publisher: ChemRxiv, 0 | 3 | |
11th German Conference on Chemoinformatics (GCC 2015) U Fechner, C de Graaf, AE Torda, S Güssregen, A Evers, H Matter, ... Journal of cheminformatics 8 (1), 1-27, 2016 | 2 | 2016 |
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations O Koch, D Cappel, M Nocker, T Jaeger, L Flohé, C Sotriffer, P Selzer Journal of Cheminformatics 3 (Suppl 1), O23, 2011 | 2 | 2011 |
Generation of structure-based pharmacophores using energetic analysis–application on fragment docking K Loving, N Salam, D Cappel, W Sherman Journal of Cheminformatics 3 (Suppl 1), O20, 2011 | 2 | 2011 |