TY - JOUR AU - Varnek, A. AU - Baskin, I. PY - 2012 DA - 2012// TI - Machine learning methods for property prediction in chemoinformatics: Quo Vadis? JO - J Chem Inf Model VL - 52 UR - https://doi.org/10.1021/ci200409x DO - 10.1021/ci200409x ID - Varnek2012 ER - TY - JOUR AU - Cooper, J. A. AU - Saracci, R. AU - Cole, P. PY - 1979 DA - 1979// TI - Describing the validity of carcinogen screening tests JO - Br J Cancer VL - 39 UR - https://doi.org/10.1038/bjc.1979.10 DO - 10.1038/bjc.1979.10 ID - Cooper1979 ER - TY - JOUR AU - Chen, H. AU - Carlsson, L. AU - Eriksson, M. AU - Varkonyi, P. AU - Norinder, U. AU - Nilsson, I. PY - 2013 DA - 2013// TI - Beyond the scope of free-Wilson analysis: building interpretable QSAR models with machine learning algorithms JO - J Chem Inf Model VL - 53 UR - https://doi.org/10.1021/ci4001376 DO - 10.1021/ci4001376 ID - Chen2013 ER - TY - JOUR AU - Carlsson, L. AU - Helgee, E. A. AU - Boyer, S. PY - 2009 DA - 2009// TI - Interpretation of nonlinear QSAR models applied to ames mutagenicity data JO - J Chem Inf Model VL - 49 UR - https://doi.org/10.1021/ci9002206 DO - 10.1021/ci9002206 ID - Carlsson2009 ER - TY - JOUR AU - Rosenbaum, L. AU - Hinselmann, G. AU - Jahn, A. AU - Zell, A. PY - 2011 DA - 2011// TI - Interpreting linear support vector machine models with heat map molecule coloring JO - J Cheminformatics VL - 3 UR - https://doi.org/10.1186/1758-2946-3-11 DO - 10.1186/1758-2946-3-11 ID - Rosenbaum2011 ER - TY - JOUR AU - Judson, P. N. AU - Stalford, S. A. AU - Vessey, J. PY - 2012 DA - 2012// TI - Assessing confidence in predictions made by knowledge-based systems JO - Toxicol Res VL - 2 UR - https://doi.org/10.1039/C2TX20037F DO - 10.1039/C2TX20037F ID - Judson2012 ER - TY - JOUR AU - Bosnić, Z. AU - Kononenko, I. PY - 2009 DA - 2009// TI - An overview of advances in reliability estimation of individual predictions in machine learning JO - Intell Data Anal VL - 13 ID - Bosnić2009 ER - TY - JOUR AU - Tetko, I. V. AU - Sushko, I. AU - Pandey, A. K. AU - Zhu, H. AU - Tropsha, A. AU - Papa, E. AU - Öberg, T. AU - Todeschini, R. AU - Fourches, D. AU - Varnek, A. PY - 2008 DA - 2008// TI - Critical assessment of QSAR models of environmental toxicity against tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection JO - J Chem Inf Model VL - 48 UR - https://doi.org/10.1021/ci800151m DO - 10.1021/ci800151m ID - Tetko2008 ER - TY - JOUR AU - Sahigara, F. AU - Mansouri, K. AU - Ballabio, D. AU - Mauri, A. AU - Consonni, V. AU - Todeschini, R. PY - 2012 DA - 2012// TI - Comparison of different approaches to define the applicability domain of QSAR models JO - Molecules VL - 17 UR - https://doi.org/10.3390/molecules17054791 DO - 10.3390/molecules17054791 ID - Sahigara2012 ER - TY - JOUR AU - Dimitrov, S. AU - Dimitrova, G. AU - Pavlov, T. AU - Dimitrova, N. AU - Patlewicz, G. AU - Niemela, J. AU - Mekenyan, O. PY - 2005 DA - 2005// TI - A stepwise approach for defining the applicability domain of SAR and QSAR models JO - J Chem Inf Model VL - 45 UR - https://doi.org/10.1021/ci0500381 DO - 10.1021/ci0500381 ID - Dimitrov2005 ER - TY - JOUR AU - Ellison, C. M. AU - Sherhod, R. AU - Cronin, M. T. D. AU - Enoch, S. J. AU - Madden, J. C. AU - Judson, P. N. PY - 2011 DA - 2011// TI - Assessment of methods to define the applicability domain of structural alert models JO - J Chem Inf Model VL - 51 UR - https://doi.org/10.1021/ci1000967 DO - 10.1021/ci1000967 ID - Ellison2011 ER - TY - JOUR AU - Eriksson, L. AU - Jaworska, J. AU - Worth, A. P. AU - Cronin, M. T. D. AU - McDowell, R. M. AU - Gramatica, P. PY - 2003 DA - 2003// TI - Methods for reliability and uncertainty assessment and for applicability evaluations of classification-and regression-based QSARs JO - Environ Health Perspect VL - 111 UR - https://doi.org/10.1289/ehp.5758 DO - 10.1289/ehp.5758 ID - Eriksson2003 ER - TY - STD TI - Guidance Document on the Validation of (Quantitative) Structure-Activity Relationships [(Q)SAR] Models [Internet]. 2007, Report No.: ENV/JM/MONO(2007)2. Available from: http://www.oecd.org/chemicalsafety/testing/34241659.pdf UR - http://www.oecd.org/chemicalsafety/testing/34241659.pdf ID - ref13 ER - TY - JOUR AU - Zhu, H. AU - Tropsha, A. AU - Fourches, D. AU - Varnek, A. AU - Papa, E. AU - Gramatica, P. AU - Öberg, T. AU - Dao, P. AU - Cherkasov, A. AU - Tetko, I. V. PY - 2008 DA - 2008// TI - Combinatorial QSAR modeling of chemical toxicants tested against tetrahymena pyriformis JO - J Chem Inf Model VL - 48 UR - https://doi.org/10.1021/ci700443v DO - 10.1021/ci700443v ID - Zhu2008 ER - TY - JOUR AU - Muggleton, S. PY - 1999 DA - 1999// TI - Inductive logic programming: issues, results and the challenge of learning language in logic JO - Artif Intell VL - 114 UR - https://doi.org/10.1016/S0004-3702(99)00067-3 DO - 10.1016/S0004-3702(99)00067-3 ID - Muggleton1999 ER - TY - JOUR AU - Quinlan, J. R. PY - 1986 DA - 1986// TI - Induction of decision trees JO - Mach Learn VL - 1 ID - Quinlan1986 ER - TY - JOUR AU - Cortes, C. AU - Vapnik, V. PY - 1995 DA - 1995// TI - Support-vector networks JO - Mach Learn VL - 20 ID - Cortes1995 ER - TY - JOUR AU - Breiman, L. PY - 2001 DA - 2001// TI - Random forests JO - Mach Learn VL - 45 UR - https://doi.org/10.1023/A:1010933404324 DO - 10.1023/A:1010933404324 ID - Breiman2001 ER - TY - CHAP AU - Wille, R. ED - Ganter, B. ED - Stumme, G. ED - Wille, R. PY - 2005 DA - 2005// TI - Formal Concept Analysis as Mathematical Theory of Concepts and Concept Hierarchies BT - Form Concept Anal PB - Springer CY - Berlin Heidelberg ID - Wille2005 ER - TY - JOUR AU - Gillet, V. J. AU - Willett, P. AU - Bradshaw, J. PY - 2003 DA - 2003// TI - Similarity searching using reduced graphs† JO - J Chem Inf Comput Sci VL - 43 UR - https://doi.org/10.1021/ci025592e DO - 10.1021/ci025592e ID - Gillet2003 ER - TY - JOUR AU - Rarey, M. AU - Dixon, J. S. PY - 1998 DA - 1998// TI - Feature trees: a new molecular similarity measure based on tree matching JO - J Comput Aided Mol Des VL - 12 UR - https://doi.org/10.1023/A:1008068904628 DO - 10.1023/A:1008068904628 ID - Rarey1998 ER - TY - JOUR AU - Stumpfe, D. AU - Bajorath, J. PY - 2012 DA - 2012// TI - Exploring activity cliffs in medicinal chemistry JO - J Med Chem VL - 55 UR - https://doi.org/10.1021/jm201706b DO - 10.1021/jm201706b ID - Stumpfe2012 ER - TY - JOUR AU - Griffen, E. AU - Leach, A. G. AU - Robb, G. R. AU - Warner, D. J. PY - 2011 DA - 2011// TI - Matched molecular pairs as a medicinal chemistry tool JO - J Med Chem VL - 54 UR - https://doi.org/10.1021/jm200452d DO - 10.1021/jm200452d ID - Griffen2011 ER - TY - JOUR AU - Wawer, M. AU - Bajorath, J. PY - 2009 DA - 2009// TI - Systematic extraction of structure-activity relationship information from biological screening data JO - Chem Med Chem VL - 4 UR - https://doi.org/10.1002/cmdc.200900222 DO - 10.1002/cmdc.200900222 ID - Wawer2009 ER - TY - JOUR AU - Schuffenhauer, A. AU - Ertl, P. AU - Roggo, S. AU - Wetzel, S. AU - Koch, M. A. AU - Waldmann, H. PY - 2007 DA - 2007// TI - The scaffold tree–visualization of the scaffold universe by hierarchical scaffold classification JO - J Chem Inf Model VL - 47 UR - https://doi.org/10.1021/ci600338x DO - 10.1021/ci600338x ID - Schuffenhauer2007 ER - TY - JOUR AU - Altman, N. S. PY - 1992 DA - 1992// TI - An introduction to kernel and nearest-neighbor nonparametric regression JO - Am Stat VL - 46 ID - Altman1992 ER - TY - JOUR AU - Shannon, C. E. PY - 2001 DA - 2001// TI - A mathematical theory of communication JO - ACM SIGMOBILE Mob Comput Commun Rev VL - 5 UR - https://doi.org/10.1145/584091.584093 DO - 10.1145/584091.584093 ID - Shannon2001 ER - TY - JOUR AU - Marchant, C. A. AU - Briggs, K. A. AU - Long, A. PY - 2008 DA - 2008// TI - In silico tools for sharing data and knowledge on toxicity and metabolism: derek for windows, meteor, and vitic JO - Toxicol Mech Methods VL - 18 UR - https://doi.org/10.1080/15376510701857320 DO - 10.1080/15376510701857320 ID - Marchant2008 ER - TY - JOUR AU - McCarren, P. AU - Springer, C. AU - Whitehead, L. PY - 2011 DA - 2011// TI - An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential JO - J Cheminformatics VL - 3 UR - https://doi.org/10.1186/1758-2946-3-51 DO - 10.1186/1758-2946-3-51 ID - McCarren2011 ER - TY - STD TI - Center for Food Safety and Applied Nutrition (CFSAN) [Internet]. Available from: http://www.fda.gov/aboutfda/centersoffices/officeoffoods/cfsan/default.htm UR - http://www.fda.gov/aboutfda/centersoffices/officeoffoods/cfsan/default.htm ID - ref30 ER - TY - JOUR AU - Wolpert, D. H. PY - 1992 DA - 1992// TI - Stacked generalization JO - Neural Netw VL - 5 UR - https://doi.org/10.1016/S0893-6080(05)80023-1 DO - 10.1016/S0893-6080(05)80023-1 ID - Wolpert1992 ER - TY - JOUR AU - Breiman, L. PY - 1996 DA - 1996// TI - Bagging predictors JO - Mach Learn VL - 24 ID - Breiman1996 ER - TY - CHAP AU - Schapire, R. E. PY - 1999 DA - 1999// TI - A brief introduction to boosting BT - Proc 16th Int Jt Conf Artif Intell PB - Morgan Kaufmann Publishers Inc CY - San Francisco, CA, USA ID - Schapire1999 ER -