Predicting potent compounds via model-based global optimization

Journal of Chemical Information and Modeling

Volumn 53, Issue 3, 2013, Pages 553-559

  Ahmadi, Mohsen ^a   Vogt, Martin ^a   Iyer, Preeti ^a   Bajorath, Jürgen ^a   Fröhlich, Holger ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINED OPTIMIZATION; FUNCTION EVALUATION; GLOBAL OPTIMIZATION; LEARNING ALGORITHMS; MACHINE LEARNING; MOLECULAR GRAPHICS;

ACTIVE COMPOUNDS; GLOBAL OPTIMIZATION PROBLEMS; HIGH PROBABILITY; MINIMIZING THE NUMBER OF; NEAREST-NEIGHBOR APPROACHES; OPTIMIZATION FUNCTION; POTENT COMPOUNDS; TRAINING DATA;

COMPUTATIONAL CHEMISTRY;

ALGORITHM; ARTICLE; ARTIFICIAL INTELLIGENCE; CHEMICAL DATABASE; CHEMICAL MODEL; COMPUTER SIMULATION; DRUG DEVELOPMENT; HIGH THROUGHPUT SCREENING; HUMAN; METHODOLOGY; NORMAL DISTRIBUTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ARTIFICIAL INTELLIGENCE; COMPUTER SIMULATION; DATABASES, CHEMICAL; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; MODELS, CHEMICAL; NORMAL DISTRIBUTION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84875468578     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3004682     Document Type: Article

References (11)

1. Böhm, H.-J. and Schneider, G. Virtual Screening for Bioactive Molecules; Wiley-VCH: Weinheim, 2000.
2. Kubinyi, H. Changing Paradigms in Drug Discovery. Proceedings of the International Beilstein Workshop, Berlin, June 27, 2004; pp 51-72.
3. Bender, A.; Glen, R. Org. Biomol. Chem. 2004, 2, 3204-3218
4. Eckert, H.; Bajorath, J. Drug Discovery Today 2007, 12, 225-233
5. Jones, D.; Schonlau, M.; Welch, W. J. Global Optim. 1998, 13, 455-492
6. Williams, C. K. I.;; Rasmussen, C. E. Gaussian Processes for Regression. In Advances in Neural Information Processing Systems 8; MIT Press: Cambridge, MA, 1996; pp, 514-520
7. Rasmussen, C.; Williams, C. Gaussian Processes for Machine Learning; The MIT Press: Cambridge, MA, 2006.
8. Benjamini, Y.; Hochberg, Y. J. R. Stat. Soc. B 1995, 57, 289-300
9. Peltason, L.; Bajorath, J. J. Med. Chem. 2007, 50, 5571-5578
10. ChEMBL. European Bioinformatics Institute (EBI). http://www.ebi.ac.uk/ chembl/ (accessed Sep 18, 2012).
11. Molecular Operating Environment (MOE),Chemical Computing Group: Montreal. http://www.chemcomp.com/ (accessed Sep 18, 2012).