| Exact and efficient analytical calculation of the accessible surface areas and their gradients for macromolecules R Fraczkiewicz, W Braun Journal of computational chemistry 19 (3), 319-333, 1998 | 1264 | 1998 |
| Common oxygen binding site in hemocyanins from arthropods and mollusks. Evidence from Raman spectroscopy and normal coordinate analysis J Ling, LP Nestor, RS Czernuszewicz, TG Spiro, R Fraczkiewicz, ... Journal of the American Chemical Society 116 (17), 7682-7691, 1994 | 130 | 1994 |
| Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction R Fraczkiewicz, M Lobell, AH Göller, U Krenz, R Schoenneis, RD Clark, ... Journal of chemical information and modeling 55 (2), 389-397, 2015 | 102 | 2015 |
| Raman Signature of the Fe2O2 “Diamond” Core EC Wilkinson, Y Dong, Y Zang, H Fujii, R Fraczkiewicz, G Fraczkiewicz, ... Journal of the American Chemical Society 120 (5), 955-962, 1998 | 87 | 1998 |
| Identification and Description of Copper-Thiolate Vibrations in the Dinuclear CuA Site of Cytochrome c Oxidase CR Andrew, R Fraczkiewicz, RS Czernuszewicz, P Lappalainen, ... Journal of the American Chemical Society 118 (43), 10436-10445, 1996 | 63 | 1996 |
| Modeling admet J Ghosh, MS Lawless, M Waldman, V Gombar, R Fraczkiewicz In Silico Methods for Predicting Drug Toxicity, 63-83, 2016 | 62 | 2016 |
| In silico prediction of ionization R Fraczkiewicz Elsevier, 2013 | 45 | 2013 |
| Using cheminformatics in drug discovery MS Lawless, M Waldman, R Fraczkiewicz, RD Clark New Approaches to Drug Discovery, 139-168, 2016 | 36 | 2016 |
| A new efficient algorithm for calculating solvent accessible surface areas of macromolecules R Fraczkiewicz, W Braun Journal of computational chemistry 19, 319-326, 1998 | 33 | 1998 |
| Tales from the war on error: the art and science of curating QSAR data M Waldman, R Fraczkiewicz, RD Clark Journal of computer-aided molecular design 29, 897-910, 2015 | 26 | 2015 |
| Using beta binomials to estimate classification uncertainty for ensemble models RD Clark, W Liang, AC Lee, MS Lawless, R Fraczkiewicz, M Waldman Journal of Cheminformatics 6, 1-19, 2014 | 24 | 2014 |
| Silico methods for predicting drug toxicity J Ghosh, MS Lawless, M Waldman, V Gombar, R Fraczkiewicz, ... Humana Press, 2016 | 14 | 2016 |
| Simulations of absorption, metabolism, and bioavailability MB Bolger, R Fraczkiewicz, V Lukacova Drug bioaVailability: estimation of solubility, permeability, absorption and …, 2008 | 13 | 2008 |
| Simulation of absorption, metabolism, and bioavailability MB Bolger, B Agoram, R Fraczkiewicz, B Steere Drug bioavailability: estimation of solubility, permeability, absorption and …, 2003 | 12 | 2003 |
| Busting the black box myth: designing out unwanted ADMET properties with machine learning approaches R Fraczkiewicz, D Zhuang, J Zhang, D Miller, W Woltosz CICSJ Bulletin 27 (4), 96-96, 2009 | 11 | 2009 |
| ramvib: a new flexible normal mode analysis software package for biological spectroscopists R Fraczkiewicz, RS Czernuszewicz Journal of molecular structure 435 (2), 109-121, 1997 | 8 | 1997 |
| In silico surrogates for in vivo properties: Profiling for ADME and toxicological behavior MB Bolger, R Fraczkiewicz, B Steere Exploit. Chem. DiVersity Drug DiscoVery, 364-385, 2006 | 7 | 2006 |
| pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds R Fraczkiewicz, M Waldman Journal of Chemical Information and Modeling 63 (10), 3198-3208, 2023 | 5 | 2023 |
| Concepts for In Vitro Profiling: Drug Activity, Selectivity and Liability MB BOLGER, R FRACZKIEWICZ, M ENTZEROTH, B STEERE Exploiting Chemical Diversity for Drug Discovery, 336-362, 2006 | 5 | 2006 |
| Predicting drug absorption by computational methods MB Bolger, TM Gilman, R Fraczkiewicz, B Steere, WS Woltosz Cell Culture Models of Biological Barriers, 387-411, 2002 | 4 | 2002 |
