| Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods J Duan, SL Dixon, JF Lowrie, W Sherman Journal of Molecular Graphics and Modelling 29 (2), 157-170, 2010 | 458 | 2010 |
| Identification of human intestinal alkaline sphingomyelinase as a novel ecto-enzyme related to the nucleotide phosphodiesterase family RD Duan, T Bergman, N Xu, J Wu, Y Cheng, J Duan, S Nelander, ... Journal of Biological Chemistry 278 (40), 38528-38536, 2003 | 171 | 2003 |
| AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling SL Dixon, J Duan, E Smith, CD Von Bargen, W Sherman, MP Repasky Future medicinal chemistry 8 (15), 1825-1839, 2016 | 139 | 2016 |
| Proposed lipocalin fold for apolipoprotein M based on bioinformatics and site-directed mutagenesis J Duan, B Dahlbäck, BO Villoutreix FEBS letters 499 (1-2), 127-132, 2001 | 136 | 2001 |
| Predicting the effect of amino acid single-point mutations on protein stability—large-scale validation of MD-based relative free energy calculations T Steinbrecher, C Zhu, L Wang, R Abel, C Negron, D Pearlman, E Feyfant, ... Journal of molecular biology 429 (7), 948-963, 2017 | 98 | 2017 |
| Effect of Zn2+ on DNA recognition and stability of the p53 DNA-binding domain J Duan, L Nilsson Biochemistry 45 (24), 7483-7492, 2006 | 95 | 2006 |
| Second generation of fucose-based DC-SIGN ligands: affinity improvement and specificity versus Langerin FFAB Manuel Andreini, Daniela Doknic, Ieva Sutkeviciute, Jos´e J. Reina ... Organic & Biomolecular chemistry 9, 5778, 2011 | 74 | 2011 |
| Structural and functional analysis of mutations at the human hypoxanthine phosphoribosyl transferase (HPRT1) locus J Duan, L Nilsson, B Lambert Human mutation 23 (6), 599-611, 2004 | 67 | 2004 |
| 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 29, 165-182, 2015 | 48 | 2015 |
| Improving the accuracy of protein thermostability predictions for single point mutations J Duan, D Lupyan, L Wang Biophysical Journal 119 (1), 115-127, 2020 | 43 | 2020 |
| Characterisation of the human NMDA receptor subunit NR3A glycine binding site A Nilsson, J Duan, LL Mo-Boquist, E Benedikz, E Sundström Neuropharmacology 52 (4), 1151-1159, 2007 | 42 | 2007 |
| The role of residue 50 and hydration water molecules in homeodomain DNA recognition J Duan, L Nilsson European Biophysics Journal 31, 306-316, 2002 | 30 | 2002 |
| Virtual screening, selection and development of a benzindolone structural scaffold for inhibition of lumazine synthase A Talukdar, E Morgunova, J Duan, W Meining, N Foloppe, L Nilsson, ... Bioorganic & medicinal chemistry 18 (10), 3518-3534, 2010 | 23 | 2010 |
| Thermal unfolding simulations of a multimeric protein—transition state and unfolding pathways J Duan, L Nilsson Proteins: Structure, Function, and Bioinformatics 59 (2), 170-182, 2005 | 20 | 2005 |
| Understanding the molecular activity of alkaline sphingomyelinase (NPP7) by computer modeling J Duan, J Wu, Y Cheng, RD Duan Biochemistry 49 (42), 9096-9105, 2010 | 13 | 2010 |
| Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods J Duan, M Sastry, SL Dixon, JF Lowrie, W Sherman Journal of cheminformatics 3 (Suppl 1), P1, 2011 | 11 | 2011 |
| Democratizing the creation and application of machine learning models with AutoQSAR M Repasky, S Dixon, J Duan, C Von Bargen ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Synthesis of fucose-based unnatural ligands of dc-sign FJ Rojo, G Tabarani, F Fieschi, J Duan, J Weiser, A Bernardi, M Andreini | | 2008 |
| Medicinal Chemistry SL Dixon, J Duan, E Smith, CD Von Bargen, W Sherman, MP Repasky | | |
