Följ
Lars Carlsson
Lars Carlsson
RTHS and CRML, University of London
Verifierad e-postadress på rhul.ac.uk
Titel
Citeras av
Citeras av
År
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), 1-19, 2017
2852017
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
2162006
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
1452007
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
1442014
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
1212007
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), 1-9, 2017
1202017
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
882014
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), 1-7, 2010
862010
Aggregated Conformal Prediction
L Carlsson, M Eklund, U Norinder
IFIP International Conference on Artificial Intelligence Applications and …, 2014
692014
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 (1), 117-132, 2015
662015
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
642009
Stereo signature molecular descriptor
P Carbonell, L Carlsson, JL Faulon
Journal of chemical information and modeling 53 (4), 887-897, 2013
582013
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
572017
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
502015
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
482011
Assessment of machine learning reliability methods for quantifying the applicability domain of QSAR regression models
M Toplak, R Močnik, M Polajnar, Z Bosnić, L Carlsson, C Hasselgren, ...
Journal of chemical information and modeling 54 (2), 431-441, 2014
472014
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
442018
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
422014
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
412013
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality
DJ Wood, L Carlsson, M Eklund, U Norinder, J Stålring
Journal of computer-aided molecular design 27 (3), 203-219, 2013
342013
Systemet kan inte utföra åtgärden just nu. Försök igen senare.
Artiklar 1–20