@article{muratov_amaro_andrade_brown_ekins_fourches_isayev_kozakov_medina-franco_merz_et al._2021, title={A critical overview of computational approaches employed for COVID-19 drug discovery}, ISSN={["1460-4744"]}, DOI={10.1039/d0cs01065k}, journal={CHEMICAL SOCIETY REVIEWS}, author={Muratov, Eugene N. and Amaro, Rommie and Andrade, Carolina H. and Brown, Nathan and Ekins, Sean and Fourches, Denis and Isayev, Olexandr and Kozakov, Dima and Medina-Franco, Jose L. and Merz, Kenneth M. and et al.}, year={2021}, month={Jul} }
 @article{mansouri_karmaus_fitzpatrick_patlewicz_pradeep_alberga_alepee_allen_allen_alves_et al._2021, title={CATMoS: Collaborative Acute Toxicity Modeling Suite}, volume={129}, ISSN={["1552-9924"]}, DOI={10.1289/EHP8495}, number={4}, journal={ENVIRONMENTAL HEALTH PERSPECTIVES}, author={Mansouri, Kamel and Karmaus, Agnes L. and Fitzpatrick, Jeremy and Patlewicz, Grace and Pradeep, Prachi and Alberga, Domenico and Alepee, Nathalie and Allen, Timothy E. H. and Allen, Dave and Alves, Vinicius M. and et al.}, year={2021}, month={Apr} }
 @article{borrel_melander_fourches_2021, title={Cheminformatics Analysis of Fluoroquinolones and Their Inhibition Potency Against Four Pathogens}, volume={40}, ISSN={["1868-1751"]}, DOI={10.1002/minf.202000215}, number={5}, journal={MOLECULAR INFORMATICS}, author={Borrel, Alexandre and Melander, Christian and Fourches, Denis}, year={2021}, month={May} }
 @article{li_fourches_2021, title={SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning}, volume={61}, ISSN={["1549-960X"]}, DOI={10.1021/acs.jcim.0c01127}, number={4}, journal={JOURNAL OF CHEMICAL INFORMATION AND MODELING}, author={Li, Xinhao and Fourches, Denis}, year={2021}, month={Apr}, pages={1560–1569} }
 @article{takeda_ikenaka_fourches_tanaka_nakayama_triki_li_igarashi_tanikawa_ishizuka_2021, title={The VKORC1 ER-luminal loop mutation (Leu76Pro) leads to a significant resistance to warfarin in black rats (Rattus rattus)}, volume={173}, ISSN={["1095-9939"]}, DOI={10.1016/j.pestbp.2021.104774}, journal={PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY}, author={Takeda, Kazuki and Ikenaka, Yoshinori and Fourches, Denis and Tanaka, Kazuyuki D. and Nakayama, Shouta M. M. and Triki, Dhoha and Li, Xinhao and Igarashi, Manabu and Tanikawa, Tsutomu and Ishizuka, Mayumi}, year={2021}, month={Mar} }
 @article{zin_borrel_fourches_2020, title={Benchmarking 2D/3D/MD-QSAR Models for Imatinib Derivatives: How Far Can We Predict?}, volume={60}, ISSN={["1549-960X"]}, DOI={10.1021/acs.jcim.0c00200}, number={7}, journal={JOURNAL OF CHEMICAL INFORMATION AND MODELING}, author={Zin, Phyo Phyo Kyaw and Borrel, Alexandre and Fourches, Denis}, year={2020}, month={Jul}, pages={3342–3360} }
 @article{mansouri_kleinstreuer_abdelaziz_alberga_alves_andersson_andrade_bai_balabin_ballabio_et al._2020, title={CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity}, volume={128}, ISSN={["1552-9924"]}, DOI={10.1289/EHP5580}, number={2}, journal={ENVIRONMENTAL HEALTH PERSPECTIVES}, author={Mansouri, Kamel and Kleinstreuer, Nicole and Abdelaziz, Ahmed M. and Alberga, Domenico and Alves, Vinicius M. and Andersson, Patrik L. and Andrade, Carolina H. and Bai, Fang and Balabin, Ilya and Ballabio, Davide and et al.}, year={2020}, month={Feb} }
 @article{li_kleinstreuer_fourches_2020, title={Hierarchical Quantitative Structure-Activity Relationship Modeling Approach for Integrating Binary, Multiclass, and Regression Models of Acute Oral Systemic Toxicity}, volume={33}, ISSN={["1520-5010"]}, DOI={10.1021/acs.chemrestox.9b00259}, number={2}, journal={CHEMICAL RESEARCH IN TOXICOLOGY}, author={Li, Xinhao and Kleinstreuer, Nicole C. and Fourches, Denis}, year={2020}, month={Feb}, pages={353–366} }
 @article{reich_guan_fourches_warren_sarnat_chang_2020, title={INTEGRATIVE STATISTICAL METHODS FOR EXPOSURE MIXTURES AND HEALTH}, volume={14}, ISSN={["1941-7330"]}, DOI={10.1214/20-AOAS1364}, number={4}, journal={ANNALS OF APPLIED STATISTICS}, author={Reich, Brian J. and Guan, Yawen and Fourches, Denis and Warren, Joshua L. and Sarnat, Stefanie E. and Chang, Howard H.}, year={2020}, month={Dec}, pages={1945–1963} }
 @article{cools_triki_geerts_delputte_fourches_cos_2020, title={In vitroandin vivoEvaluation ofin silicoPredicted Pneumococcal UDPG:PP Inhibitors}, volume={11}, ISSN={["1664-302X"]}, DOI={10.3389/fmicb.2020.01596}, journal={FRONTIERS IN MICROBIOLOGY}, author={Cools, Freya and Triki, Dhoha and Geerts, Nele and Delputte, Peter and Fourches, Denis and Cos, Paul}, year={2020}, month={Jul} }
 @article{li_fourches_2020, title={Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT}, volume={12}, ISSN={["1758-2946"]}, DOI={10.1186/s13321-020-00430-x}, number={1}, journal={JOURNAL OF CHEMINFORMATICS}, author={Li, Xinhao and Fourches, Denis}, year={2020}, month={Apr} }
 @article{reese_xiao_shanahan_driessche_fourches_carbonell_hall_menegatti_2020, title={Novel peptide ligands for antibody purification provide superior clearance of host cell protein impurities}, volume={1625}, ISSN={["1873-3778"]}, DOI={10.1016/j.chroma.2020.461237}, journal={JOURNAL OF CHROMATOGRAPHY A}, author={Reese, Hannah R. and Xiao, Xingqing and Shanahan, Calvin C. and Driessche, George A. and Fourches, Denis and Carbonell, Ruben G. and Hall, Carol K. and Menegatti, Stefano}, year={2020}, month={Aug} }
 @article{day_schneible_young_pozdin_driessche_gaffney_prodromou_freytes_fourches_daniele_et al._2020, title={Photoinduced reconfiguration to control the protein-binding affinity of azobenzene-cyclized peptides}, volume={8}, ISSN={["2050-7518"]}, DOI={10.1039/d0tb01189d}, number={33}, journal={JOURNAL OF MATERIALS CHEMISTRY B}, author={Day, Kevin and Schneible, John D. and Young, Ashlyn T. and Pozdin, Vladimir A. and Driessche, George and Gaffney, Lewis A. and Prodromou, Raphael and Freytes, Donald O. and Fourches, Denis and Daniele, Michael and et al.}, year={2020}, month={Sep}, pages={7413–7427} }
 @misc{muratov_bajorath_sheridan_tetko_filimonov_poroikov_oprea_baskin_varnek_roitberg_et al._2020, title={QSAR without borders}, volume={49}, ISSN={["1460-4744"]}, DOI={10.1039/d0cs00098a}, number={11}, journal={CHEMICAL SOCIETY REVIEWS}, author={Muratov, Eugene N. and Bajorath, Jurgen and Sheridan, Robert P. and Tetko, Igor V and Filimonov, Dmitry and Poroikov, Vladimir and Oprea, Tudor I and Baskin, Igor I. and Varnek, Alexandre and Roitberg, Adrian and et al.}, year={2020}, month={Jun}, pages={3525–3564} }
 @article{muratov_bajorath_sheridan_tetko_filimonov_poroikov_oprea_baskin_varnek_roitberg_et al._2020, title={QSAR without borders (vol 10, pg 531, 2020)}, volume={49}, ISSN={["1460-4744"]}, DOI={10.1039/d0cs90041a}, number={11}, journal={CHEMICAL SOCIETY REVIEWS}, author={Muratov, Eugene N. and Bajorath, Juergen and Sheridan, Robert P. and Tetko, Igor V. and Filimonov, Dmitry and Poroikov, Vladimir and Oprea, Tudor I. and Baskin, Igor I. and Varnek, Alexandre and Roitberg, Adrian and et al.}, year={2020}, month={Jun}, pages={3716–3716} }
 @article{zin_williams_fourches_2020, title={SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides}, volume={12}, ISSN={1758-2946}, url={http://dx.doi.org/10.1186/s13321-020-00427-6}, DOI={10.1186/s13321-020-00427-6}, number={1}, journal={Journal of Cheminformatics}, publisher={Springer Science and Business Media LLC}, author={Zin, Phyo Phyo Kyaw and Williams, Gavin and Fourches, Denis}, year={2020}, month={Apr} }
 @article{odenkirk_zin_ash_reif_fourches_baker_2020, title={Structural-based connectivity and omic phenotype evaluations (SCOPE): a cheminformatics toolbox for investigating lipidomic changes in complex systems}, volume={145}, ISSN={["1364-5528"]}, DOI={10.1039/d0an01638a}, number={22}, journal={ANALYST}, author={Odenkirk, Melanie T. and Zin, Phyo Phyo K. and Ash, Jeremy R. and Reif, David M. and Fourches, Denis and Baker, Erin S.}, year={2020}, month={Nov}, pages={7197–7209} }
 @article{singam_tachachartvanich_fourches_soshilov_hsieh_la merrill_smith_durkin_2020, title={Structure-based virtual screening of perfluoroalkyl and polyfluoroalkyl substances (PFASs) as endocrine disruptors of androgen receptor activity using molecular docking and machine learning}, volume={190}, ISSN={["1096-0953"]}, DOI={10.1016/j.envres.2020.109920}, journal={ENVIRONMENTAL RESEARCH}, author={Singam, Ettayapuram Ramaprasad Azhagiya and Tachachartvanich, Phum and Fourches, Denis and Soshilov, Anatoly and Hsieh, Jennifer C. Y. and La Merrill, Michele A. and Smith, Martyn T. and Durkin, Kathleen A.}, year={2020}, month={Nov} }
 @article{odenkirk_stratton_gritsenko_bramer_webb-robertson_bloodsworth_weitz_lipton_monroe_ash_et al._2020, title={Unveiling molecular signatures of preeclampsia and gestational diabetes mellitus with multi-omics and innovative cheminformatics visualization tools}, volume={16}, ISSN={["2515-4184"]}, DOI={10.1039/d0mo00074d}, number={6}, journal={MOLECULAR OMICS}, author={Odenkirk, Melanie T. and Stratton, Kelly G. and Gritsenko, Marina A. and Bramer, Lisa M. and Webb-Robertson, Bobbie-Jo M. and Bloodsworth, Kent J. and Weitz, Karl K. and Lipton, Anna K. and Monroe, Matthew E. and Ash, Jeremy R. and et al.}, year={2020}, month={Dec} }
 @misc{fourches_ash_2019, title={4D-quantitative structure-activity relationship modeling: making a comeback}, volume={14}, ISSN={["1746-045X"]}, DOI={10.1080/17460441.2019.1664467}, number={12}, journal={EXPERT OPINION ON DRUG DISCOVERY}, author={Fourches, Denis and Ash, Jeremy}, year={2019}, month={Dec}, pages={1227–1235} }
 @article{wen_wang_van den driessche_chen_zhang_chen_li_soto_liu_ohashi_et al._2019, title={Adipocytes as Anticancer Drug Delivery Depot}, volume={1}, ISSN={["2590-2385"]}, DOI={10.1016/j.matt.2019.08.007}, number={5}, journal={MATTER}, author={Wen, Di and Wang, Jinqiang and Van Den Driessche, George and Chen, Qian and Zhang, Yuqi and Chen, Guojun and Li, Hongjun and Soto, Jennifer and Liu, Ming and Ohashi, Masao and et al.}, year={2019}, month={Nov}, pages={1203–1214} }
 @article{plundrich_cook_maleki_fourches_lila_2019, title={Binding of peanut allergen Ara h 2 with Vaccinium fruit polyphenols}, volume={284}, ISSN={["1873-7072"]}, DOI={10.1016/j.foodchem.2019.01.081}, journal={FOOD CHEMISTRY}, author={Plundrich, Nathalie J. and Cook, Bethany T. and Maleki, Soheila J. and Fourches, Denis and Lila, Mary Ann}, year={2019}, month={Jun}, pages={287–295} }
 @article{ash_kuenemann_rotroff_motsinger-reif_fourches_2019, title={Cheminformatics approach to exploring and modeling trait-associated metabolite profiles}, volume={11}, ISSN={["1758-2946"]}, DOI={10.1186/s13321-019-0366-3}, journal={JOURNAL OF CHEMINFORMATICS}, author={Ash, Jeremy R. and Kuenemann, Melaine A. and Rotroff, Daniel and Motsinger-Reif, Alison and Fourches, Denis}, year={2019}, month={Jun} }
 @article{menden_wang_mason_szalai_bulusu_guan_yu_kang_jeon_wolfinger_et al._2019, title={Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen}, volume={10}, ISSN={["2041-1723"]}, DOI={10.1038/s41467-019-09799-2}, journal={NATURE COMMUNICATIONS}, author={Menden, Michael P. and Wang, Dennis and Mason, Mike J. and Szalai, Bence and Bulusu, Krishna C. and Guan, Yuanfang and Yu, Thomas and Kang, Jaewoo and Jeon, Minji and Wolfinger, Russ and et al.}, year={2019}, month={Jun} }
 @article{williams_van den driessche_valery_fourches_freeman_2019, title={Corrections to “Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library”}, volume={7}, ISSN={2168-0485 2168-0485}, url={http://dx.doi.org/10.1021/ACSSUSCHEMENG.8B05545}, DOI={10.1021/ACSSUSCHEMENG.8B05545}, number={1}, journal={ACS Sustainable Chemistry & Engineering}, publisher={American Chemical Society (ACS)}, author={Williams, Tova N. and Van Den Driessche, George A. and Valery, Alain R. B. and Fourches, Denis and Freeman, Harold S.}, year={2019}, month={Jan}, pages={1806–1806} }
 @article{west_lu_rotroff_kuenemann_chang_wu_wagner_buse_motsinger-reif_fourches_et al._2019, title={Identifying individual risk rare variants using protein structure guided local tests (POINT)}, volume={15}, ISSN={["1553-7358"]}, DOI={10.1371/journal.pcbi.1006722}, number={2}, journal={PLOS COMPUTATIONAL BIOLOGY}, author={West, Rachel Marceau and Lu, Wenbin and Rotroff, Daniel M. and Kuenemann, Melaine A. and Chang, Sheng-Mao and Wu, Michael C. and Wagner, Michael J. and Buse, John B. and Motsinger-Reif, Alison A. and Fourches, Denis and et al.}, year={2019}, month={Feb} }
 @misc{burnum-johnson_zheng_dodds_ash_fourches_nicora_wendler_metz_waters_jansson_et al._2019, title={Ion mobility spectrometry and the omics: Distinguishing isomers, molecular classes and contaminant ions in complex samples}, volume={116}, ISSN={["1879-3142"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85065908529&partnerID=MN8TOARS}, DOI={10.1016/j.trac.2019.04.022}, journal={TRAC-TRENDS IN ANALYTICAL CHEMISTRY}, author={Burnum-Johnson, Kristin E. and Zheng, Xueyun and Dodds, James N. and Ash, Jeremy and Fourches, Denis and Nicora, Carrie D. and Wendler, Jason P. and Metz, Thomas O. and Waters, Katrina M. and Jansson, Janet K. and et al.}, year={2019}, month={Jul}, pages={292–299} }
 @article{fourches_feducia_2019, title={Student-Guided Three-Dimensional Printing Activity in Large Lecture Courses: A Practical Guideline}, volume={96}, ISSN={["1938-1328"]}, DOI={10.1021/acs.jchemed.8b00346}, number={2}, journal={JOURNAL OF CHEMICAL EDUCATION}, author={Fourches, Denis and Feducia, Jeremiah}, year={2019}, month={Feb}, pages={291–295} }
 @article{van den driessche_fourches_2018, title={Adverse drug reactions triggered by the common HLA-B*57:01 variant: Virtual screening of DrugBank using 3D molecular docking}, volume={10}, journal={Journal of Cheminformatics}, author={Van Den Driessche, G. and Fourches, D.}, year={2018} }
 @article{kuenemann_fourches_2018, title={Cheminformatics Analysis of Dynamic WNK-Inhibitor Interactions}, volume={37}, ISSN={1868-1743}, url={http://dx.doi.org/10.1002/MINF.201700138}, DOI={10.1002/MINF.201700138}, number={6-7}, journal={Molecular Informatics}, publisher={Wiley}, author={Kuenemann, Melaine A. and Fourches, Denis}, year={2018}, month={Feb}, pages={1700138} }
 @article{zin_williams_fourches_2018, title={Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds}, volume={10}, ISSN={1758-2946}, url={http://dx.doi.org/10.1186/s13321-018-0307-6}, DOI={10.1186/s13321-018-0307-6}, number={1}, journal={Journal of Cheminformatics}, publisher={Springer Science and Business Media LLC}, author={Zin, Phyo Phyo Kyaw and Williams, Gavin and Fourches, Denis}, year={2018}, month={Nov} }
 @article{low_alves_fourches_sedykh_andrade_muratov_rusyn_tropsha_2018, title={Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships}, volume={58}, ISSN={["1549-960X"]}, DOI={10.1021/acs.jcim.8b00450}, number={11}, journal={JOURNAL OF CHEMICAL INFORMATION AND MODELING}, author={Low, Yen S. and Alves, Vinicius M. and Fourches, Denis and Sedykh, Alexander and Andrade, Carolina Horta and Muratov, Eugene N. and Rusyn, Ivan and Tropsha, Alexander}, year={2018}, month={Nov}, pages={2203–2213} }
 @article{mahapatra_franzosa_roell_kuenemann_houck_reif_fourches_kullman_2018, title={Confirmation of high-throughput screening data and novel mechanistic insights into VDR-xenobiotic interactions by orthogonal assays}, volume={8}, ISSN={2045-2322}, url={http://dx.doi.org/10.1038/S41598-018-27055-3}, DOI={10.1038/S41598-018-27055-3}, number={1}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Mahapatra, Debabrata and Franzosa, Jill A. and Roell, Kyle and Kuenemann, Melaine Agnes and Houck, Keith A. and Reif, David M. and Fourches, Denis and Kullman, Seth W.}, year={2018}, month={Jun} }
 @article{borrel_kleinstreuer_fourches_2018, title={Exploring drug space with ChemMaps.com}, volume={34}, ISSN={["1460-2059"]}, DOI={10.1093/bioinformatics/bty412}, number={21}, journal={BIOINFORMATICS}, author={Borrel, Alexandre and Kleinstreuer, Nicole C. and Fourches, Denis}, year={2018}, month={Nov}, pages={3773–3775} }
 @article{kuenemann_spears_orndorff_fourches_2018, title={In silico
 Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria
 Virulence}, volume={37}, ISSN={1868-1743}, url={http://dx.doi.org/10.1002/MINF.201800004}, DOI={10.1002/MINF.201800004}, number={6-7}, journal={Molecular Informatics}, publisher={Wiley}, author={Kuenemann, Melaine A. and Spears, Patricia A. and Orndorff, Paul E. and Fourches, Denis}, year={2018}, month={Mar}, pages={1800004} }
 @article{sanabria-ojeda_fukuyama_fourches_baumer_2018, title={Janus kinase inhibitors differ in their affinity to the TRPV1 receptor - implications for their use in itch and pain}, volume={41}, journal={Journal of Veterinary Pharmacology and Therapeutics}, author={Sanabria-Ojeda, L. and Fukuyama, T. and Fourches, D. and Baumer, W.}, year={2018}, pages={160–160} }
 @article{la_sedykh_fourches_muratov_tropsha_2018, title={Predicting Adverse Drug Effects from Literature- and Database-Mined Assertions}, volume={41}, ISSN={["1179-1942"]}, DOI={10.1007/s40264-018-0688-5}, number={11}, journal={DRUG SAFETY}, author={La, Mary K. and Sedykh, Alexander and Fourches, Denis and Muratov, Eugene and Tropsha, Alexander}, year={2018}, month={Nov}, pages={1059–1072} }
 @article{williams_kuenemann_driessche_williams_fourches_freeman_2018, title={Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis}, volume={6}, ISSN={["2168-0485"]}, url={https://doi.org/10.1021/acssuschemeng.7b03795}, DOI={10.1021/acssuschemeng.7b03795}, number={2}, journal={ACS SUSTAINABLE CHEMISTRY & ENGINEERING}, publisher={American Chemical Society (ACS)}, author={Williams, Tova N. and Kuenemann, Melaine A. and Driessche, George A. and Williams, Antony J. and Fourches, Denis and Freeman, Harold S.}, year={2018}, month={Feb}, pages={2344–2352} }
 @article{williams_driessche_valery_fourches_freeman_2018, title={Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library}, volume={6}, ISSN={["2168-0485"]}, url={https://doi.org/10.1021/acssuschemeng.8b02882}, DOI={10.1021/acssuschemeng.8b02882}, number={11}, journal={ACS SUSTAINABLE CHEMISTRY & ENGINEERING}, publisher={American Chemical Society (ACS)}, author={Williams, Tova N. and Driessche, George A. and Valery, Alain R. B. and Fourches, Denis and Freeman, Harold S.}, year={2018}, month={Nov}, pages={14248–14256} }
 @article{driessche_fourches_2017, title={Adverse drug reactions triggered by the common HLA-B*57:01 variant: A molecular docking study}, volume={9}, journal={Journal of Cheminformatics}, author={Driessche, G. and Fourches, D.}, year={2017} }
 @article{ash_fourches_2017, title={Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories}, volume={57}, ISSN={["1549-960X"]}, DOI={10.1021/acs.jcim.7b00048}, number={6}, journal={JOURNAL OF CHEMICAL INFORMATION AND MODELING}, author={Ash, Jeremy and Fourches, Denis}, year={2017}, month={Jun}, pages={1286–1299} }
 @article{kuenemann_fourches_2017, title={Cheminformatics Modeling of Amine Solutions for Assessing their CO2Absorption Properties}, volume={36}, ISSN={1868-1743}, url={http://dx.doi.org/10.1002/MINF.201600143}, DOI={10.1002/MINF.201600143}, number={7}, journal={Molecular Informatics}, publisher={Wiley}, author={Kuenemann, Melaine A. and Fourches, Denis}, year={2017}, month={Mar}, pages={1600143} }
 @article{kuenemann_fourches_2017, title={Cheminformatics modeling of amine solutions for assessing their CO2 absorption properties}, volume={36}, number={7}, journal={Molecular Informatics}, author={Kuenemann, M. A. and Fourches, D.}, year={2017} }
 @article{muratov_lewis_fourches_tropsha_cox_2017, title={Computer-assisted decision support for student admissions based on their predicted academic performance}, volume={81}, number={3}, journal={American Journal of Pharmaceutical Education}, author={Muratov, E. and Lewis, M. and Fourches, D. and Tropsha, A. and Cox, W. C.}, year={2017} }
 @article{legge_hamshere_ripke_pardinas_goldstein_rees_richards_leonenko_jorskog_fourches_et al._2017, title={Genome-wide common and rare variant analysis provides novel insights into clozapine-associated neutropenia}, volume={22}, ISSN={1359-4184 1476-5578}, url={http://dx.doi.org/10.1038/MP.2016.97}, DOI={10.1038/MP.2016.97}, number={10}, journal={Molecular Psychiatry}, publisher={Springer Science and Business Media LLC}, author={Legge, S E and Hamshere, M L and Ripke, S and Pardinas, A F and Goldstein, J I and Rees, E and Richards, A L and Leonenko, G and Jorskog, L F and Fourches, Denis and et al.}, year={2017}, pages={1502–1508} }
 @article{fourches_2017, title={Reaction: Molecular Modeling for Novel Antibacterials}, volume={3}, ISSN={2451-9294}, url={http://dx.doi.org/10.1016/J.CHEMPR.2017.06.016}, DOI={10.1016/J.CHEMPR.2017.06.016}, number={1}, journal={Chem}, publisher={Elsevier BV}, author={Fourches, Denis}, year={2017}, month={Jul}, pages={13–14} }
 @article{borrel_fourches_2017, title={RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality}, volume={33}, ISSN={["1460-2059"]}, DOI={10.1093/bioinformatics/btx485}, number={23}, journal={BIOINFORMATICS}, author={Borrel, Alexandre and Fourches, Denis}, year={2017}, month={Dec}, pages={3816–3818} }
 @article{kuenemann_szymczyk_chen_sultana_hinks_freeman_williams_fourches_vinueza_2017, title={Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis}, volume={8}, ISSN={["2041-6539"]}, DOI={10.1039/c7sc00567a}, number={6}, journal={CHEMICAL SCIENCE}, author={Kuenemann, Melaine A. and Szymczyk, Malgorzata and Chen, Yufei and Sultana, Nadia and Hinks, David and Freeman, Harold S. and Williams, Antony J. and Fourches, Denis and Vinueza, Nelson R.}, year={2017}, month={Jun}, pages={4334–4339} }
 @article{borysov_hannig_marron_muratov_fourches_tropsha_2016, title={Activity prediction and identification of mis-annotated chemical compounds using extreme descriptors}, volume={30}, ISSN={0886-9383}, url={http://dx.doi.org/10.1002/CEM.2776}, DOI={10.1002/CEM.2776}, number={3}, journal={Journal of Chemometrics}, publisher={Wiley}, author={Borysov, Petro and Hannig, Jan and Marron, J. S. and Muratov, Eugene and Fourches, Denis and Tropsha, Alexander}, year={2016}, month={Feb}, pages={99–108} }
 @article{alves_muratov_capuzzi_politi_low_braga_zakharov_sedykh_mokshyna_farag_et al._2016, title={Alarms about structural alerts}, volume={18}, ISSN={["1463-9270"]}, DOI={10.1039/c6gc01492e}, number={16}, journal={GREEN CHEMISTRY}, author={Alves, Vinicius M. and Muratov, Eugene N. and Capuzzi, Stephen J. and Politi, Regina and Low, Yen and Braga, Rodolpho C. and Zakharov, Alexey V. and Sedykh, Alexander and Mokshyna, Elena and Farag, Sherif and et al.}, year={2016}, pages={4348–4360} }
 @article{elkins_fedele_szklarz_azeez_salah_mikolajczyk_romanov_sepetov_huang_roth_et al._2016, title={Comprehensive characterization of the Published Kinase Inhibitor Set}, volume={34}, number={1}, journal={Nature Biotechnology}, author={Elkins, J. M. and Fedele, V. and Szklarz, M. and Azeez, K. R. A. and Salah, E. and Mikolajczyk, J. and Romanov, S. and Sepetov, N. and Huang, X. P. and Roth, B. L. and et al.}, year={2016}, pages={95–103} }
 @article{fourches_pu_li_zhou_mu_su_yan_tropsha_2016, title={Computer-aided design of carbon nanotubes with the desired bioactivity and safety profiles}, volume={10}, ISSN={["1743-5404"]}, DOI={10.3109/17435390.2015.1073397}, number={3}, journal={NANOTOXICOLOGY}, author={Fourches, Denis and Pu, Dongqiuye and Li, Liwen and Zhou, Hongyu and Mu, Qingxin and Su, Gaoxing and Yan, Bing and Tropsha, Alexander}, year={2016}, month={Mar}, pages={374–383} }
 @article{zakharov_varlamova_lagunin_dmitriev_muratov_fourches_kuz'min_poroikov_tropsha_nicklaus_2016, title={QSAR Modeling and Prediction of Drug-Drug Interactions}, volume={13}, ISSN={["1543-8392"]}, DOI={10.1021/acs.molpharmaceut.5b00762}, number={2}, journal={MOLECULAR PHARMACEUTICS}, author={Zakharov, Alexey V. and Varlamova, Ekaterina V. and Lagunin, Alexey A. and Dmitriev, Alexander V. and Muratov, Eugene N. and Fourches, Denis and Kuz'min, Victor E. and Poroikov, Vladimir V. and Tropsha, Alexander and Nicklaus, Marc C.}, year={2016}, month={Feb}, pages={545–556} }
 @article{alves_capuzzi_muratov_braga_thornton_fourches_strickland_kleinstreuer_andrade_tropsha_2016, title={QSAR models of human data can enrich or replace LLNA testing for human skin sensitization}, volume={18}, ISSN={["1463-9270"]}, DOI={10.1039/c6gc01836j}, number={24}, journal={GREEN CHEMISTRY}, author={Alves, Vinicius M. and Capuzzi, Stephen J. and Muratov, Eugene N. and Braga, Rodolpho C. and Thornton, Thomas E. and Fourches, Denis and Strickland, Judy and Kleinstreuer, Nicole and Andrade, Carolina H. and Tropsha, Alexander}, year={2016}, pages={6501–6515} }
 @article{fourches_muratov_tropsha_2016, title={Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation}, volume={56}, ISSN={["1549-960X"]}, DOI={10.1021/acs.jcim.6b00129}, number={7}, journal={JOURNAL OF CHEMICAL INFORMATION AND MODELING}, author={Fourches, Denis and Muratov, Eugene and Tropsha, Alexander}, year={2016}, month={Jul}, pages={1243–1252} }
 @article{elkins_fedele_szklarz_abdul azeez_salah_mikolajczyk_romanov_sepetov_huang_roth_et al._2015, title={Comprehensive characterization of the Published Kinase Inhibitor Set}, volume={34}, ISSN={1087-0156 1546-1696}, url={http://dx.doi.org/10.1038/NBT.3374}, DOI={10.1038/NBT.3374}, number={1}, journal={Nature Biotechnology}, publisher={Springer Science and Business Media LLC}, author={Elkins, Jonathan M and Fedele, Vita and Szklarz, Marta and Abdul Azeez, Kamal R and Salah, Eidarus and Mikolajczyk, Jowita and Romanov, Sergei and Sepetov, Nikolai and Huang, Xi-Ping and Roth, Bryan L and et al.}, year={2015}, month={Oct}, pages={95–103} }
 @misc{fourches_muratov_tropsha_2015, title={Curation of chemogenomics data}, volume={11}, ISSN={["1552-4469"]}, DOI={10.1038/nchembio.1881}, number={8}, journal={NATURE CHEMICAL BIOLOGY}, author={Fourches, Denis and Muratov, Eugene and Tropsha, Alexander}, year={2015}, month={Aug}, pages={535–535} }
 @article{baker_fourches_tropsha_2015, title={Drug Side Effect Profiles as Molecular Descriptors for Predictive Modeling of Target Bioactivity}, volume={34}, ISSN={1868-1743}, url={http://dx.doi.org/10.1002/MINF.201400134}, DOI={10.1002/MINF.201400134}, number={2-3}, journal={Molecular Informatics}, publisher={Wiley}, author={Baker, Nancy C. and Fourches, Denis and Tropsha, Alexander}, year={2015}, month={Feb}, pages={160–170} }
 @article{isayev_fourches_muratov_oses_rasch_tropsha_curtarolo_2015, title={Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints}, volume={27}, ISSN={0897-4756 1520-5002}, url={http://dx.doi.org/10.1021/CM503507H}, DOI={10.1021/CM503507H}, number={3}, journal={Chemistry of Materials}, publisher={American Chemical Society (ACS)}, author={Isayev, Olexandr and Fourches, Denis and Muratov, Eugene N. and Oses, Corey and Rasch, Kevin and Tropsha, Alexander and Curtarolo, Stefano}, year={2015}, month={Jan}, pages={735–743} }
 @article{braga_alves_silva_muratov_fourches_liao_tropsha_andrade_2015, title={Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity}, volume={34}, ISSN={["1868-1751"]}, DOI={10.1002/minf.201500040}, number={10}, journal={MOLECULAR INFORMATICS}, author={Braga, Rodolpho C. and Alves, Vinicius M. and Silva, Meryck F. B. and Muratov, Eugene and Fourches, Denis and Liao, Luciano M. and Tropsha, Alexander and Andrade, Carolina H.}, year={2015}, month={Oct}, pages={698–701} }
 @article{alves_muratov_fourches_strickland_kleinstreuer_andrade_tropsha_2015, title={Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds}, volume={284}, ISSN={0041-008X}, url={http://dx.doi.org/10.1016/J.TAAP.2014.12.014}, DOI={10.1016/J.TAAP.2014.12.014}, number={2}, journal={Toxicology and Applied Pharmacology}, publisher={Elsevier BV}, author={Alves, Vinicius M. and Muratov, Eugene and Fourches, Denis and Strickland, Judy and Kleinstreuer, Nicole and Andrade, Carolina H. and Tropsha, Alexander}, year={2015}, month={Apr}, pages={262–272} }
 @article{alves_muratov_fourches_strickland_kleinstreuer_andrade_tropsha_2015, title={Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization}, volume={284}, ISSN={0041-008X}, url={http://dx.doi.org/10.1016/J.TAAP.2014.12.013}, DOI={10.1016/J.TAAP.2014.12.013}, number={2}, journal={Toxicology and Applied Pharmacology}, publisher={Elsevier BV}, author={Alves, Vinicius M. and Muratov, Eugene and Fourches, Denis and Strickland, Judy and Kleinstreuer, Nicole and Andrade, Carolina H. and Tropsha, Alexander}, year={2015}, month={Apr}, pages={273–280} }
 @article{mu_jiang_chen_zhou_fourches_tropsha_yan_2014, title={Chemical Basis of Interactions Between Engineered Nanoparticles and Biological Systems}, volume={114}, ISSN={0009-2665 1520-6890}, url={http://dx.doi.org/10.1021/CR400295A}, DOI={10.1021/CR400295A}, number={15}, journal={Chemical Reviews}, publisher={American Chemical Society (ACS)}, author={Mu, Qingxin and Jiang, Guibin and Chen, Lingxin and Zhou, Hongyu and Fourches, Denis and Tropsha, Alexander and Yan, Bing}, year={2014}, month={Jun}, pages={7740–7781} }
 @article{goldstein_fredrik jarskog_hilliard_alfirevic_duncan_fourches_huang_lek_neale_ripke_et al._2014, title={Clozapine-induced agranulocytosis is associated with rare HLA-DQB1 and HLA-B alleles}, volume={5}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/NCOMMS5757}, DOI={10.1038/NCOMMS5757}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Goldstein, Jacqueline I. and Fredrik Jarskog, L. and Hilliard, Chris and Alfirevic, Ana and Duncan, Laramie and Fourches, Denis and Huang, Hailiang and Lek, Monkol and Neale, Benjamin M. and Ripke, Stephan and et al.}, year={2014}, month={Sep} }
 @article{golbraikh_muratov_fourches_tropsha_2014, title={Data Set Modelability by QSAR}, volume={54}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/CI400572X}, DOI={10.1021/CI400572X}, number={1}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Golbraikh, Alexander and Muratov, Eugene and Fourches, Denis and Tropsha, Alexander}, year={2014}, month={Jan}, pages={1–4} }
 @article{blatt_farag_corey_sarrimanolis_muratov_fourches_tropsha_janzen_2014, title={Expanding the scope of drug repurposing in pediatrics: The Children's Pharmacy Collaborative™}, volume={19}, ISSN={1359-6446}, url={http://dx.doi.org/10.1016/J.DRUDIS.2014.08.003}, DOI={10.1016/J.DRUDIS.2014.08.003}, number={11}, journal={Drug Discovery Today}, publisher={Elsevier BV}, author={Blatt, Julie and Farag, Sherif and Corey, Seth J. and Sarrimanolis, Zafeira and Muratov, Eugene and Fourches, Denis and Tropsha, Alexander and Janzen, William P.}, year={2014}, month={Nov}, pages={1696–1698} }
 @article{cherkasov_muratov_fourches_varnek_baskin_cronin_dearden_gramatica_martin_todeschini_et al._2014, title={QSAR Modeling: Where Have You Been? Where Are You Going To?}, volume={57}, ISSN={0022-2623 1520-4804}, url={http://dx.doi.org/10.1021/JM4004285}, DOI={10.1021/JM4004285}, number={12}, journal={Journal of Medicinal Chemistry}, publisher={American Chemical Society (ACS)}, author={Cherkasov, Artem and Muratov, Eugene N. and Fourches, Denis and Varnek, Alexandre and Baskin, Igor I. and Cronin, Mark and Dearden, John and Gramatica, Paola and Martin, Yvonne C. and Todeschini, Roberto and et al.}, year={2014}, month={Jan}, pages={4977–5010} }
 @article{zhang_fourches_sedykh_zhu_golbraikh_ekins_clark_connelly_sigal_hodges_et al._2013, title={Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening}, volume={53}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/ci300421n}, DOI={10.1021/ci300421n}, number={2}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Zhang, Liying and Fourches, Denis and Sedykh, Alexander and Zhu, Hao and Golbraikh, Alexander and Ekins, Sean and Clark, Julie and Connelly, Michele C. and Sigal, Martina and Hodges, Dena and et al.}, year={2013}, month={Jan}, pages={475–492} }
 @article{low_sedykh_fourches_golbraikh_whelan_rusyn_tropsha_2013, title={Integrative Chemical–Biological Read-Across Approach for Chemical Hazard Classification}, volume={26}, ISSN={0893-228X 1520-5010}, url={http://dx.doi.org/10.1021/TX400110F}, DOI={10.1021/TX400110F}, number={8}, journal={Chemical Research in Toxicology}, publisher={American Chemical Society (ACS)}, author={Low, Yen and Sedykh, Alexander and Fourches, Denis and Golbraikh, Alexander and Whelan, Maurice and Rusyn, Ivan and Tropsha, Alexander}, year={2013}, month={Aug}, pages={1199–1208} }
 @article{fourches_muratov_ding_dokholyan_tropsha_2013, title={Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches}, volume={53}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/CI400216Q}, DOI={10.1021/CI400216Q}, number={8}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Fourches, Denis and Muratov, Eugene and Ding, Feng and Dokholyan, Nikolay V. and Tropsha, Alexander}, year={2013}, month={Jul}, pages={1915–1922} }
 @article{fourches_tropsha_2013, title={Using Graph Indices for the Analysis and Comparison of Chemical Datasets}, volume={32}, ISSN={1868-1743}, url={http://dx.doi.org/10.1002/MINF.201300076}, DOI={10.1002/MINF.201300076}, number={9-10}, journal={Molecular Informatics}, publisher={Wiley}, author={Fourches, Denis and Tropsha, Alexander}, year={2013}, month={Sep}, pages={827–842} }
 @article{sedykh_fourches_duan_hucke_garneau_zhu_bonneau_tropsha_2012, title={Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions}, volume={30}, ISSN={0724-8741 1573-904X}, url={http://dx.doi.org/10.1007/S11095-012-0935-X}, DOI={10.1007/S11095-012-0935-X}, number={4}, journal={Pharmaceutical Research}, publisher={Springer Science and Business Media LLC}, author={Sedykh, Alexander and Fourches, Denis and Duan, Jianmin and Hucke, Oliver and Garneau, Michel and Zhu, Hao and Bonneau, Pierre and Tropsha, Alexander}, year={2012}, month={Dec}, pages={996–1007} }
 @article{low_uehara_minowa_yamada_ohno_urushidani_sedykh_muratov_kuz’min_fourches_et al._2011, title={Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches}, volume={24}, ISSN={0893-228X 1520-5010}, url={http://dx.doi.org/10.1021/tx200148a}, DOI={10.1021/tx200148a}, number={8}, journal={Chemical Research in Toxicology}, publisher={American Chemical Society (ACS)}, author={Low, Yen and Uehara, Takeki and Minowa, Yohsuke and Yamada, Hiroshi and Ohno, Yasuo and Urushidani, Tetsuro and Sedykh, Alexander and Muratov, Eugene and Kuz’min, Viktor and Fourches, Denis and et al.}, year={2011}, month={Aug}, pages={1251–1262} }
 @article{sushko_novotarskyi_körner_pandey_cherkasov_li_gramatica_hansen_schroeter_müller_et al._2010, title={Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set}, volume={50}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/ci100253r}, DOI={10.1021/ci100253r}, number={12}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Sushko, Iurii and Novotarskyi, Sergii and Körner, Robert and Pandey, Anil Kumar and Cherkasov, Artem and Li, Jiazhong and Gramatica, Paola and Hansen, Katja and Schroeter, Timon and Müller, Klaus-Robert and et al.}, year={2010}, month={Oct}, pages={2094–2111} }
 @article{fourches_barnes_day_bradley_reed_tropsha_2010, title={Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species}, volume={23}, ISSN={0893-228X 1520-5010}, url={http://dx.doi.org/10.1021/tx900326k}, DOI={10.1021/tx900326k}, number={1}, journal={Chemical Research in Toxicology}, publisher={American Chemical Society (ACS)}, author={Fourches, Denis and Barnes, Julie C. and Day, Nicola C. and Bradley, Paul and Reed, Jane Z. and Tropsha, Alexander}, year={2010}, month={Jan}, pages={171–183} }
 @article{rodgers_zhu_fourches_rusyn_tropsha_2010, title={Modeling Liver-Related Adverse Effects of Drugs UsingkNearest Neighbor Quantitative Structure−Activity Relationship Method}, volume={23}, ISSN={0893-228X 1520-5010}, url={http://dx.doi.org/10.1021/tx900451r}, DOI={10.1021/tx900451r}, number={4}, journal={Chemical Research in Toxicology}, publisher={American Chemical Society (ACS)}, author={Rodgers, Amie D. and Zhu, Hao and Fourches, Denis and Rusyn, Ivan and Tropsha, Alexander}, year={2010}, month={Apr}, pages={724–732} }
 @article{fourches_pu_tassa_weissleder_shaw_mumper_tropsha_2010, title={Quantitative Nanostructure−Activity Relationship Modeling}, volume={4}, ISSN={1936-0851 1936-086X}, url={http://dx.doi.org/10.1021/nn1013484}, DOI={10.1021/nn1013484}, number={10}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Fourches, Denis and Pu, Dongqiuye and Tassa, Carlos and Weissleder, Ralph and Shaw, Stanley Y. and Mumper, Russell J. and Tropsha, Alexander}, year={2010}, month={Sep}, pages={5703–5712} }
 @article{fourches_muratov_tropsha_2010, title={Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research}, volume={50}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/ci100176x}, DOI={10.1021/ci100176x}, number={7}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Fourches, Denis and Muratov, Eugene and Tropsha, Alexander}, year={2010}, month={Jun}, pages={1189–1204} }
 @article{zhu_tropsha_fourches_varnek_papa_gramatica_öberg_dao_cherkasov_tetko_2008, title={Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis}, volume={48}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/ci700443v}, DOI={10.1021/ci700443v}, number={4}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Zhu, Hao and Tropsha, Alexander and Fourches, Denis and Varnek, Alexandre and Papa, Ester and Gramatica, Paola and Öberg, Tomas and Dao, Phuong and Cherkasov, Artem and Tetko, Igor V.}, year={2008}, month={Mar}, pages={766–784} }
 @article{tetko_sushko_pandey_zhu_tropsha_papa_öberg_todeschini_fourches_varnek_2008, title={Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection}, volume={48}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/ci800151m}, DOI={10.1021/ci800151m}, number={9}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Tetko, Igor V. and Sushko, Iurii and Pandey, Anil Kumar and Zhu, Hao and Tropsha, Alexander and Papa, Ester and Öberg, Tomas and Todeschini, Roberto and Fourches, Denis and Varnek, Alexandre}, year={2008}, month={Aug}, pages={1733–1746} }
 @article{varnek_fourches_sieffert_solov'ev_hill_lecomte_2007, title={QSPR Modeling of the AmIII/EuIIISeparation Factor: How Far Can we Predict ?}, volume={25}, ISSN={0736-6299 1532-2262}, url={http://dx.doi.org/10.1080/07366290601067481}, DOI={10.1080/07366290601067481}, number={1}, journal={Solvent Extraction and Ion Exchange}, publisher={Informa UK Limited}, author={Varnek, Alexandre and Fourches, D. and Sieffert, N. and Solov'ev, V. P. and Hill, C. and Lecomte, M.}, year={2007}, month={Mar}, pages={1–26} }
 @article{varnek_fourches_solov'ev_klimchuk_ouadi_billard_2007, title={Successful “In Silico” Design of New Efficient Uranyl Binders}, volume={25}, ISSN={0736-6299 1532-2262}, url={http://dx.doi.org/10.1080/07366290701415820}, DOI={10.1080/07366290701415820}, number={4}, journal={Solvent Extraction and Ion Exchange}, publisher={Informa UK Limited}, author={Varnek, A. and Fourches, D. and Solov'ev, V. and Klimchuk, O. and Ouadi, A. and Billard, I.}, year={2007}, month={Jun}, pages={433–462} }
 @article{tetko_solov'ev_antonov_yao_doucet_fan_hoonakker_fourches_jost_lachiche_et al._2006, title={Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure−Property Relationship Studies of Metal Complexation with Ionophores}, volume={46}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/ci0504216}, DOI={10.1021/ci0504216}, number={2}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Tetko, Igor V. and Solov'ev, Vitaly P. and Antonov, Alexey V. and Yao, Xiaojun and Doucet, Jean Pierre and Fan, Botao and Hoonakker, Frank and Fourches, Denis and Jost, Piere and Lachiche, Nicolas and et al.}, year={2006}, month={Mar}, pages={808–819} }
 @article{varnek_fourches_hoonakker_solov’ev_2005, title={Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures}, volume={19}, ISSN={0920-654X 1573-4951}, url={http://dx.doi.org/10.1007/s10822-005-9008-0}, DOI={10.1007/s10822-005-9008-0}, number={9-10}, journal={Journal of Computer-Aided Molecular Design}, publisher={Springer Science and Business Media LLC}, author={Varnek, A. and Fourches, D. and Hoonakker, F. and Solov’ev, V. P.}, year={2005}, month={Sep}, pages={693–703} }
 @article{varnek_fourches_solov'e_baulin_turanov_karandashev_fara_katritzky_2004, title={“In Silico” Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands:  QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests}, volume={44}, ISSN={0095-2338}, url={http://dx.doi.org/10.1021/ci049976b}, DOI={10.1021/ci049976b}, number={4}, journal={Journal of Chemical Information and Computer Sciences}, publisher={American Chemical Society (ACS)}, author={Varnek, A. and Fourches, D. and Solov'e, V. P. and Baulin, V. E. and Turanov, A. N. and Karandashev, V. K. and Fara, D. and Katritzky, A. R.}, year={2004}, month={Jul}, pages={1365–1382} }