| The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... Journal of cheminformatics 9, 1-19, 2017 | 393 | 2017 |
| Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME RC Glen, A Bender, CH Arnby, L Carlsson, S Boyer, J Smith IDrugs 9 (3), 199, 2006 | 257 | 2006 |
| ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics J Sun, N Jeliazkova, V Chupakhin, JF Golib-Dzib, O Engkvist, L Carlsson, ... Journal of cheminformatics 9, 1-9, 2017 | 171 | 2017 |
| Introducing conformal prediction in predictive modeling. A transparent and flexible alternative to applicability domain determination U Norinder, L Carlsson, S Boyer, M Eklund Journal of chemical information and modeling 54 (6), 1596-1603, 2014 | 170 | 2014 |
| State-of-the-art tools for computational site of metabolism predictions: comparative analysis, mechanistical insights, and future applications L Afzelius, C Hasselgren Arnby, A Broo, L Carlsson, C Isaksson, U Jurva, ... Drug metabolism reviews 39 (1), 61-86, 2007 | 148 | 2007 |
| Reaction site mapping of xenobiotic biotransformations S Boyer, CH Arnby, L Carlsson, J Smith, V Stein, RC Glen Journal of chemical information and modeling 47 (2), 583-590, 2007 | 122 | 2007 |
| Choosing Feature Selection and Learning Algorithms in QSAR M Eklund, U Norinder, S Boyer, L Carlsson Journal of chemical information and modeling 54 (3), 837-843, 2014 | 107 | 2014 |
| Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse L Carlsson, O Spjuth, S Adams, RC Glen, S Boyer BMC bioinformatics 11, 1-7, 2010 | 91 | 2010 |
| Aggregated conformal prediction L Carlsson, M Eklund, U Norinder Artificial Intelligence Applications and Innovations: AIAI 2014 Workshops …, 2014 | 89 | 2014 |
| The application of conformal prediction to the drug discovery process M Eklund, U Norinder, S Boyer, L Carlsson Annals of Mathematics and Artificial Intelligence 74, 117-132, 2015 | 85 | 2015 |
| Interpretation of nonlinear QSAR models applied to Ames mutagenicity data L Carlsson, EA Helgee, S Boyer Journal of chemical information and modeling 49 (11), 2551-2558, 2009 | 70 | 2009 |
| Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets J Sun, L Carlsson, E Ahlberg, U Norinder, O Engkvist, H Chen Journal of chemical information and modeling 57 (7), 1591-1598, 2017 | 68 | 2017 |
| Stereo signature molecular descriptor P Carbonell, L Carlsson, JL Faulon Journal of chemical information and modeling 53 (4), 887-897, 2013 | 61 | 2013 |
| Conformal Regression for Quantitative Structure–Activity Relationship Modeling—Quantifying Prediction Uncertainty F Svensson, N Aniceto, U Norinder, I Cortes-Ciriano, O Spjuth, L Carlsson, ... Journal of Chemical Information and Modeling 58 (5), 1132-1140, 2018 | 58 | 2018 |
| Assessment of machine learning reliability methods for quantifying the applicability domain of QSAR regression models M Toplak, R Mocnik, M Polajnar, Z Bosnic, L Carlsson, C Hasselgren, ... Journal of chemical information and modeling 54 (2), 431-441, 2014 | 58 | 2014 |
| AZOrange-High performance open source machine learning for QSAR modeling in a graphical programming environment JC Stålring, LA Carlsson, P Almeida, S Boyer Journal of cheminformatics 3 (1), 1-10, 2011 | 52 | 2011 |
| How experimental errors influence drug metabolism and pharmacokinetic QSAR/QSPR models MC Wenlock, LA Carlsson Journal of chemical information and modeling 55 (1), 125-134, 2015 | 50 | 2015 |
| Beyond the scope of free-Wilson analysis: building interpretable QSAR models with machine learning algorithms H Chen, L Carlsson, M Eriksson, P Varkonyi, U Norinder, I Nilsson Journal of chemical information and modeling 53 (6), 1324-1336, 2013 | 48 | 2013 |
| Ligand-based target prediction with signature fingerprints J Alvarsson, M Eklund, O Engkvist, O Spjuth, L Carlsson, JES Wikberg, ... Journal of chemical information and modeling 54 (10), 2647-2653, 2014 | 44 | 2014 |
| The Chemistry Development Kit (CDK) v20: atom typing, depiction, molecular formulas, and substructure searching. J Cheminform 9: 33 EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... doi. org/10.1186/s1332, 1-017, 2017 | 37 | 2017 |
Scott BoyerCEO ChemotargetsVerified email at chemotargets.com
