CONFERENCES

CONFERENCE PRESENTATIONS

52.	Muratov, E.N.; Wang, K.; Golbraikh, A.; Kuz'min, V.E.; Artemenko, A.G.; Gorb, L.G.; Qasim, M.; Leszczynski, J.; Tropsha, A. HiT QSAR Modeling of Chemical Toxicants Tested against Tetrahymena Pyriformis. Strasbourg Summer School on Chemoinformatics: CheminfoS3, Obernai, France, 2008. Available on the web: http://infochim.u-strasbg.fr/CS3/CS3_abstracts/CS_3_pdf_abstracts/Muratov.pdf
51.	Tropsha, A.; Golbraikh, A.; Zhu, H. Applicability domains, space coverage, and predictive power of QSAR models. 235^th American Chemical Society National Meeting, April 6-10, 2008, New Orleans, LA, COMP 268.
50.	Golbraikh, A.; Zhu, H.; Ye, L.; Wang-Bell, M.; Tang, H.; Tropsha, A. Automatic detection of outliers prior to QSAR studies. 235^th American Chemical Society National Meeting, April 6-10, 2008, New Orleans, LA, COMP 237.
49.	Ye, L.; Zhu, H.; Golbraikh, A.; Tropsha, A. Establishing a balance between prediction accuracy and applicability domain of QSAR models. 235^th American Chemical Society National Meeting, April 6-10, 2008, New Orleans, LA, COMP 160.
48.	Hsieh, J.-H.; Wang, X.S.; Zhang, S.; Golbraikh,A.; Tropsha, A. Differentiation of binding and geometric decoys generated from molecular docking using cheminformatics approaches. 235^th American Chemical Society National Meeting, April 6-10, 2008, New Orleans, LA, MEDI 243.
47.	Golbraikh, A.; Tropsha, A. Prediction accuracy and validation criteria in QSAR analysis. ZING Computational Chemistry conference, January 14 – 17, 2008, Antigua.
46.	Golbraikh, A.; Zhou, H.; Wang, K.; Bell, M.; Tropsha, A. QSAR Analysis Of Imbalanced Toxicity Datasets Using K-Nearest Neighbors Approach. Submitted for the 4^th Symposium of Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2007), September 1 – 5, 2007, Moscow, Russia.
45.	Wang, K.; Golbraikh, A.; Roth, B.R.; Tropsha, A. Learning imbalanced dataset of hERG K+ channel blockers and openers using kNN QSAR classification, decision tree and random forest. 234^thAmerican Chemical Society National Meeting, Boston, MA, August 19-23, 2007.
44.	Golbraikh, A.; Tropsha, A. Practicing best practices in developing predictive QSAR models. 234^thAmerican Chemical Society National Meeting, Boston, MA, August 19-23, 2007.
43.	Golbraikh, A.; Tropsha, A. Analysis of Simulated Genetic Data Based on the Goodness of Fit Chi-square Test. The Carolina Center for Exploratory Genetic Analysis. University of North Carolina at Chapel Hill, February 2, 2007.
42.	Wang, S.X.; Karthikeyan, M.; Horuk, R.; Schlyer, S.; Ribeiro, S.; Harirchian, P.; Golbraikh, A.; Tropsha, A. The Quest for CCR2b/CCR5 dual-action antagonists: Application of validated QSAR models of CCR2b and CCR5 chemokine receptor antagonists for database mining. International Conference on Cheminformatics, Jan 22 -24, Pune, India, 2007.
41.	Golbraikh, A.; Tropsha, A. Prediction Accuracy Criteria in QSAR Analysis. Great Lakes Regional ACS Meeting, Milwakee, WI, May 31 – Jun 2, 2006.
40.	Wang, X.S.; Schlyer, S.; Golbraikh, A.; Tropsha, A. Application of validated QSAR models of CCR2b chemokine receptor antagonists for database mining. BioMeet RTP 2006 (International Society for Computational Biology NC Chapter) Research Triangle Park, North Carolina (April 2006).
39.	Wang, M.; Zhang, S.; Oloff, S.; Golbraikh, A.; Kohn, H.; Tropsha, A. Virtual screening of chemical libraries based on predictive QSAR methods. 230^th American Chemical Society meeting. 27 Aug – 1 Sept, 2005. Washington, DC, 2005. (Poster)
38.	Wang, M.; Zhang, S.; Oloff, S.; Golbraikh, A.; Kohn, H.; Tropsha, A. Identification of novel anticonvulsant agents by virtual screening of chemical databases with validated QSAR models. 230^th American Chemical Society meeting. 27 Aug – 1 Sept, 2005. Washington, DC, 2005.
37.	Golbraikh, A.; Tropsha, A. A novel approach to QSAR model validation based on training and test set resampling. 230^th American Chemical Society meeting. 27 Aug – 1 Sept, 2005. Washington, DC, 2005.
36.	Franco, J.L.M.; Golbraikh, A.; Castillo, R.; Tropsha, A Quantitative structure–activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining. 229^th American Chemical Society meeting. March 13 – 17, 2005, San Diego, CA. U782-U782 177-COMP Part 1 MAR 13 2005.
35.	Golbraikh, A. Classification Accuracy Criteria as Target Functions in QSAR. The Carolina Center for Exploratory Genetic Analysis. University of North Carolina at Chapel Hill, April 26, 2005.
34.	Zhang, S.X.; Golbraikh, A.; Tropsha, A. ALL-QSAR: A novel automated lazy aearning osar approach and its application to experimental datasets. 228^th American Chemical Society meeting. Aug 22 – 26, 2004, Abstracts of papers of the American Chemical Society 228: Philadelphia, PA. U507-U507 041-COMP Part 1 AUG 22 2004.
33.	Tropsha; A.; Golbraikh, A. Importance of being earnest: Quality control in predictive QSAR modeling. Abstracts of papers of the American Chemical Society 227: U1027-U1027 279-COMP Part 1 MAR 28 2004.
32.	Zhang, S.X.; Golbraikh, A.; Tropsha, A. Development of novel geometrical chemical descriptors and their application to the prediction of ligand-receptor binding affinity. Abstracts of papers of the American Chemical Society 227: U907-U908 076-COMP Part 1 MAR 28 2004.
31.	Tropsha, A.; Oloff, S.; Golbraikh, A.; Poon, C.D.; O'Brien, T.; Blocksome, M.; Dulaney, R.; Gombar, M.; Batra, V. Structure-activity relationships for the design of molecules (stardom): The development and implementation of grid-enabled, automated predictive QSAR modeling. Abstracts of papers of the American Chemical Society 227: U683-U683 036-CINF Part 1 MAR 28 2004.
30.	Golbraikh, A.; Oloff, S.; Shen, M.; Xiao, Y.-D.; Tropsha, A. Automated QSAR system for the development of validated models. 225^th ACS meeting, March 23-27, 2003, New Orleans, LA.
29.	Lima, P.D.; Kovatcheva, A.; Golbraikh, A.; Xiao Y.-D.; Oloff, S.; Tropsha, A. Combinatorial QSAR: Hunting for predictive models. Abstracts of papers of the American Chemical Society 226: U449-U449 162-COMP Part 1 SEP 2003.
28.	Shen, M.; Beguin, C.; Golbraikh, A.; Kohn, H.; Tropsha, A. QSAR-based database mining: A success story of the discovery and experimental validation of novel anticonvulsant compounds. Abstracts of papers of the American Chemical Society 226: U439-U439 103-COMP Part 1 SEP 2003.
27.	Tropsha, A.; Xiao, Y.-D.; Shen, M.; Oloff, S.; Golbraikh, A. Theory and practice of safe QSAR. 224^th ACS National Meeting, Aug. 18-22, 2002, Boston, MA.
26.	Kovatcheva, A.; Buchbauer, G.; Golbraikh, A.; Wolshann, P. QSAR for a-campholenyl-derivatives with known configuration of the chiral centers. 14^th European QSAR Symposium, Sept 8 – 13, 2002, Bornemouth, UK. (Poster)
25.	Tropsha, A.; Feng, J.; Golbraikh, A.; Breneman, C.; Deng, W.; Sukumar, N. Application of chemometric and QSAR approaches to scoring ligand-receptor binding affinity. 224^th ACS National Meeting, Aug. 18-22, 2002, Boston, MA.
24.	Golbraikh, A.; Shen, M.; Tropsha, A. Enrichment: A new estimator of classification accuracy of QSAR models. Abstracts of papers of the American Chemical Society 223: 206-COMP Part 1 APR 7 2002.
23.	Golbraikh, A.; Tropsha, A. Rational selection of training and test sets in QSAR Analysis. Gordon Research Conferences. Computer-aided drug design. Tilton, NH, Aug 5 -10, 2001.
22.	Golbraikh, A.; Bonchev, D.; Xiao, Y.-D.; Tropsha, A. Novel Chiral Descriptors and Their Applications to QSAR. 13^th European Symposium on Quantitative Structure-Activity Relationships. 27 Aug – 1 Sept, 2000, Duesseldorf, Germany, Abstr., - p. P45.
21.	Tropsha, A.; Golbraikh, A.; Xiao, Y.-D.; Bonchev, D. Variable Selection QSAR Using Molecular Connectivity Indices as Descriptors. 220^th American Chemical Society meeting, 20-24 Aug, 2000, Washington, http://schedule.acs.org/cgi-bin/ACS/personalScheduler.exe.
20.	Tropsha, A.; Golbraikh, A.; Shen, M.; Fels, G.; Dietrich, A. Choosing SAR for QSAR. 220^th American Chemical Society meeting, 20-24 Aug, 2000, Washington, http://schedule.acs.org/cgi-bin/ACS/personalScheduler.exe.
19.	Golbraikh, A. Molecular Dataset Diversity Indices and their use in QSAR studies. Gordon Research Conferences, Computer-aided drug design, Tilton, NH, Jul 25 – 30, 1999.
18.	Golbraikh, A.; Bernard, P.; Chrétien, J.R. Comparison of Protein-Based and Structure-Based 3D Quantitative Structure-Activity Models: Application to acetylcholinesterase inhibitors. Actes du 11éme Colloque Biotechnocentre 5-6 Nov 1998, Seillac (Loir et Cher), 1998, p.37.
17.	Chrétien, J.R. ; Ros, F. ; Bernard, P. ; Golbraikh, A. "Screening virtuel" en chimie pharmaceutique et agrochimie. Actes du 11éme Colloque Biotechnocentre 5-6 Nov 1998, Seillac (Loir et Cher), 1998, p.18.
16.	Chretien, J.R.; Golbraikh, A.; Bernard, P.; Ros, F.; Kireev, D.B.; Rozhkova, N. "Virtual Screening" of large Structural Databases: Application in Medicinal Chemistry and in Agrochemistry. 12^th European Symposium on Quantitative Structure-Activity Relationships. Aug. 23 – 28, 1998, Copenhagen, Denmark: Abstr. – p. 132.
15.	Bernard, P.; Kireev, D.B.; Chretien, J.R.; Golbraikh, A.; Fortier, P.L.; Coppet, L. Molecular Modeling and 3D QSAR with "Natural Alignment" of AChE Reversible and Irreversible Inhibitors. 12^th European Symposium on Quantitative Structure-Activity Relationships. Aug. 23 – 28, 1998, Copenhagen, Denmark: Abstr. – p. 91.
14.	Brandt, W.; Golbraikh, A. A Molecular Mechanism of the Cleavage of a Disulphide Bond as the Primary Function of Agonist Binding to G-Protein Coupled Receptors. 29^th International Narcotic Research Conference, July 20 – 25, 1998, Garmisch-Partenkirchen, Germany. http://www.med.uni-magdeburg.de/fme/institute/ipt/abstr-fr.htm.
13.	Golbraikh, A.; Brandt, W. Conformational Analysis of m- and d- opioid Selective Deltorphins. 15^th American Peptide Symposium. June 14 – 19, 1997, Nashville, Tennessee, USA: Abstr. – p. 332.
12.	Balodis, J.; Golbraikh, A. Conformational analysis of a series of cyclic Angiotensin II analogues. Biomed. Workshop Amino Acids, Peptides, Proteins: Biol. functions and med. applications. Drug discovery and design, Nov. 23 - 24, 1995, Patras, Greece: Abstr. - p. 22.
11.	Liepina, I.; Duburs, G.; Klusa, V.; Bisenieks, E.; Golbraikh, A.; Balodis, J.; Liwo, A. Spatial structure of dihydropyridines and pyridine like peptidomimetics. Conf. on organic chemistry, 1995, Kaunas, Lithuania: Abstr. - p.16.
10.	Balodis, J.; Betinsh, J.; Golbraikh, A.; Liepina, I. Molecular modeling and structure-function relationships in studies of biologically active compounds. Biomed. Workshop Amino Acids, Peptides, Proteins: Biol. functions and med. applications. Drug discovery and design, Nov. 17 - 18, 1994, Patras, Greece: Abstr. - p. 21
9.	Liepina, I.; Duburs, G.; Klusa, V.; Bisenieks, E.; Golbraikh, A.; Balodis, J.; Liwo, A. Spatial structure of dihydropyridines and similarity of pyridines with some amino acids. 2^nd Conf. on molecular modelling, 26 - 28 Oct., 1994, Rio de Janeiro, Brazil: Book of abstr. - p. P-1.
8.	Golbraikh, A.A.; Shenderovich, M.D. Study of spatial structures of sialic acid and its analogues using software for conformational map construction. 8^th Conf. of young scientists on organic and bioorganic chemistry. Riga, 2 - 9 Nov., 1991. Abstr. - Riga, Inst. of Organic Synth. Latv. Acad. Sci., 1991. - p. 248.
7.	Nikiforovich, G.V.; Shenderovich, M.D.; Golbraikh, A.A.; Balodis, J. Possible binding conformations of opioid peptides to m-receptors. All Union Symp. on Peptide Chemistry. Jurmala, 10 - 12 Apr., 1990. Abstr. - Riga, Inst. of Organic Synth. of LaSSR Academy of Sciences, 1990. - p. 128.
6.	Nikiforovich, G.V.; Golbraikh, A.A.; Balodis, J. Receptor-bound conformations of enkephalin cycloanalogues. Abstracts of the 11^th American Peptide Symposium. La Jolla, CA, 1989. - p. 236.
5.	Golbraikh, A.A. Some service programs of theoretical conformational analysis. Synthesis and study of biologically active compounds. 10^th Conf. of young scientists. Abstr. - Riga, Inst. of Organic Synth. of LaSSR Academy of Sciences, 1989. - p.131.
4.	Golbraikh, A.A. Theoretical conformational analysis of m-selective analogue of enkephalin Tyr-D-Orn-Phe-Asp-NH₂. Synthesis and study of biologically active compounds. 10nh Conf. of young scientists. Abstr. - Riga, Inst. of Organic Synth. of LaSSR Academy of Sciences, 1989. - p. 132.
3.	Nikiforovich, G.V.; Golbraikh, A.A.; Balodis, J. Conformational factors of enkephalin analogues binding selectivity to opiate receptors. 7^th USSR - FRG Symp. on peptide and protein chemistry. 23 - 30 Sept., 1989. Abstr. - Dilijan, 1989. - p. 35.
2.	Balodis, J.; Golbraikh, A.A.; Zhuk, R.A.; Nikiforovich, G.V. Conformations of cycloguanosines possessing antiviral activity. 2^nd Int. Symp. on molecular aspects of chemotherapy. Gdansk, Poland, 5 - 8 July, 1988. Abstr. - Gdansk, 1988. - p. 40.
1.	Shunin, J.N.; Golbraikh, A.A. The Influence of Defect Concentration on Phonon Spectrum of Nonregular Semiconductors of the 6th Group (S, Se, Te). The 6^th All Union Conference on Radiation Physics and Chemistry of Ion Crystals. Riga, 9 - 11 October, 1986. Abstr. - Riga, 1986.