Maykel Cruz-Monteagudo, José L Medina-Franco, Yunierkis Pérez-Castillo, Orazio Nicolotti, M Natália D S Cordeiro, Fernanda Borges. Drug Discov Today 2014
Times Cited: 86
Times Cited: 86
Times Cited
Times Co-cited
Similarity
On outliers and activity cliffs--why QSAR often disappoints.
Gerald M Maggiora. J Chem Inf Model 2006
Gerald M Maggiora. J Chem Inf Model 2006
43
24
Recent progress in understanding activity cliffs and their utility in medicinal chemistry.
Dagmar Stumpfe, Ye Hu, Dilyana Dimova, Jürgen Bajorath. J Med Chem 2014
Dagmar Stumpfe, Ye Hu, Dilyana Dimova, Jürgen Bajorath. J Med Chem 2014
20
ChEMBL: a large-scale bioactivity database for drug discovery.
Anna Gaulton, Louisa J Bellis, A Patricia Bento, Jon Chambers, Mark Davies, Anne Hersey, Yvonne Light, Shaun McGlinchey, David Michalovich, Bissan Al-Lazikani,[...]. Nucleic Acids Res 2012
Anna Gaulton, Louisa J Bellis, A Patricia Bento, Jon Chambers, Mark Davies, Anne Hersey, Yvonne Light, Shaun McGlinchey, David Michalovich, Bissan Al-Lazikani,[...]. Nucleic Acids Res 2012
20
Scanning structure-activity relationships with structure-activity similarity and related maps: from consensus activity cliffs to selectivity switches.
José L Medina-Franco. J Chem Inf Model 2012
José L Medina-Franco. J Chem Inf Model 2012
38
MMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs.
Xiaoying Hu, Ye Hu, Martin Vogt, Dagmar Stumpfe, Jürgen Bajorath. J Chem Inf Model 2012
Xiaoying Hu, Ye Hu, Martin Vogt, Dagmar Stumpfe, Jürgen Bajorath. J Chem Inf Model 2012
13
Structure--activity landscape index: identifying and quantifying activity cliffs.
Rajarshi Guha, John H Van Drie. J Chem Inf Model 2008
Rajarshi Guha, John H Van Drie. J Chem Inf Model 2008
13
Identifying Activity Cliff Generators of PPAR Ligands Using SAS Maps.
Oscar Méndez-Lucio, Jaime Pérez-Villanueva, Rafael Castillo, José L Medina-Franco. Mol Inform 2012
Oscar Méndez-Lucio, Jaime Pérez-Villanueva, Rafael Castillo, José L Medina-Franco. Mol Inform 2012
52
Characterization of activity landscapes using 2D and 3D similarity methods: consensus activity cliffs.
Jose L Medina-Franco, Karina Martínez-Mayorga, Andreas Bender, Ray M Marín, Marc A Giulianotti, Clemencia Pinilla, Richard A Houghten. J Chem Inf Model 2009
Jose L Medina-Franco, Karina Martínez-Mayorga, Andreas Bender, Ray M Marín, Marc A Giulianotti, Clemencia Pinilla, Richard A Houghten. J Chem Inf Model 2009
12
Consensus models of activity landscapes with multiple chemical, conformer, and property representations.
Austin B Yongye, Kendall Byler, Radleigh Santos, Karina Martínez-Mayorga, Gerald M Maggiora, José L Medina-Franco. J Chem Inf Model 2011
Austin B Yongye, Kendall Byler, Radleigh Santos, Karina Martínez-Mayorga, Gerald M Maggiora, José L Medina-Franco. J Chem Inf Model 2011
24
QSAR modeling: where have you been? Where are you going to?
Artem Cherkasov, Eugene N Muratov, Denis Fourches, Alexandre Varnek, Igor I Baskin, Mark Cronin, John Dearden, Paola Gramatica, Yvonne C Martin, Roberto Todeschini,[...]. J Med Chem 2014
Artem Cherkasov, Eugene N Muratov, Denis Fourches, Alexandre Varnek, Igor I Baskin, Mark Cronin, John Dearden, Paola Gramatica, Yvonne C Martin, Roberto Todeschini,[...]. J Med Chem 2014
12
Best Practices for QSAR Model Development, Validation, and Exploitation.
Alexander Tropsha. Mol Inform 2010
Alexander Tropsha. Mol Inform 2010
12
Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research.
Denis Fourches, Eugene Muratov, Alexander Tropsha. J Chem Inf Model 2010
Denis Fourches, Eugene Muratov, Alexander Tropsha. J Chem Inf Model 2010
12
Activity landscape representations for structure-activity relationship analysis.
Anne Mai Wassermann, Mathias Wawer, Jürgen Bajorath. J Med Chem 2010
Anne Mai Wassermann, Mathias Wawer, Jürgen Bajorath. J Med Chem 2010
11
Towards a systematic characterization of the antiprotozoal activity landscape of benzimidazole derivatives.
Jaime Pérez-Villanueva, Radleigh Santos, Alicia Hernández-Campos, Marc A Giulianotti, Rafael Castillo, Jose L Medina-Franco. Bioorg Med Chem 2010
Jaime Pérez-Villanueva, Radleigh Santos, Alicia Hernández-Campos, Marc A Giulianotti, Rafael Castillo, Jose L Medina-Franco. Bioorg Med Chem 2010
22
SAR index: quantifying the nature of structure-activity relationships.
Lisa Peltason, Jürgen Bajorath. J Med Chem 2007
Lisa Peltason, Jürgen Bajorath. J Med Chem 2007
10
Molecular similarity: a key technique in molecular informatics.
Andreas Bender, Robert C Glen. Org Biomol Chem 2004
Andreas Bender, Robert C Glen. Org Biomol Chem 2004
9
Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.
Jean-François Truchon, Christopher I Bayly. J Chem Inf Model 2007
Jean-François Truchon, Christopher I Bayly. J Chem Inf Model 2007
9
The ChEMBL bioactivity database: an update.
A Patrícia Bento, Anna Gaulton, Anne Hersey, Louisa J Bellis, Jon Chambers, Mark Davies, Felix A Krüger, Yvonne Light, Lora Mak, Shaun McGlinchey,[...]. Nucleic Acids Res 2014
A Patrícia Bento, Anna Gaulton, Anne Hersey, Louisa J Bellis, Jon Chambers, Mark Davies, Felix A Krüger, Yvonne Light, Lora Mak, Shaun McGlinchey,[...]. Nucleic Acids Res 2014
9
ZINC: a free tool to discover chemistry for biology.
John J Irwin, Teague Sterling, Michael M Mysinger, Erin S Bolstad, Ryan G Coleman. J Chem Inf Model 2012
John J Irwin, Teague Sterling, Michael M Mysinger, Erin S Bolstad, Ryan G Coleman. J Chem Inf Model 2012
8
Reoptimization of MDL keys for use in drug discovery.
Joseph L Durant, Burton A Leland, Douglas R Henry, James G Nourse. J Chem Inf Comput Sci 2002
Joseph L Durant, Burton A Leland, Douglas R Henry, James G Nourse. J Chem Inf Comput Sci 2002
8
Relating protein pharmacology by ligand chemistry.
Michael J Keiser, Bryan L Roth, Blaine N Armbruster, Paul Ernsberger, John J Irwin, Brian K Shoichet. Nat Biotechnol 2007
Michael J Keiser, Bryan L Roth, Blaine N Armbruster, Paul Ernsberger, John J Irwin, Brian K Shoichet. Nat Biotechnol 2007
8
In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window.
Alexios Koutsoukas, Robert Lowe, Yasaman Kalantarmotamedi, Hamse Y Mussa, Werner Klaffke, John B O Mitchell, Robert C Glen, Andreas Bender. J Chem Inf Model 2013
Alexios Koutsoukas, Robert Lowe, Yasaman Kalantarmotamedi, Hamse Y Mussa, Werner Klaffke, John B O Mitchell, Robert C Glen, Andreas Bender. J Chem Inf Model 2013
8
Navigating structure-activity landscapes.
Jürgen Bajorath, Lisa Peltason, Mathias Wawer, Rajarshi Guha, Michael S Lajiness, John H Van Drie. Drug Discov Today 2009
Jürgen Bajorath, Lisa Peltason, Mathias Wawer, Rajarshi Guha, Michael S Lajiness, John H Van Drie. Drug Discov Today 2009
8
How to recognize and workaround pitfalls in QSAR studies: a critical review.
T Scior, J L Medina-Franco, Q-T Do, K Martínez-Mayorga, J A Yunes Rojas, P Bernard. Curr Med Chem 2009
T Scior, J L Medina-Franco, Q-T Do, K Martínez-Mayorga, J A Yunes Rojas, P Bernard. Curr Med Chem 2009
8
21
Molecular similarity in medicinal chemistry.
Gerald Maggiora, Martin Vogt, Dagmar Stumpfe, Jürgen Bajorath. J Med Chem 2014
Gerald Maggiora, Martin Vogt, Dagmar Stumpfe, Jürgen Bajorath. J Med Chem 2014
8
The ChEMBL database in 2017.
Anna Gaulton, Anne Hersey, Michał Nowotka, A Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo, Francis Atkinson, Louisa J Bellis, Elena Cibrián-Uhalte,[...]. Nucleic Acids Res 2017
Anna Gaulton, Anne Hersey, Michał Nowotka, A Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo, Francis Atkinson, Louisa J Bellis, Elena Cibrián-Uhalte,[...]. Nucleic Acids Res 2017
8
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches.
Hanna Eckert, Jürgen Bajorath. Drug Discov Today 2007
Hanna Eckert, Jürgen Bajorath. Drug Discov Today 2007
6
The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.
Christoph Steinbeck, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen. J Chem Inf Comput Sci 2003
Christoph Steinbeck, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen. J Chem Inf Comput Sci 2003
6
Shifting from the single to the multitarget paradigm in drug discovery.
José L Medina-Franco, Marc A Giulianotti, Gregory S Welmaker, Richard A Houghten. Drug Discov Today 2013
José L Medina-Franco, Marc A Giulianotti, Gregory S Welmaker, Richard A Houghten. Drug Discov Today 2013
6
6
Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices.
Mathias Wawer, Lisa Peltason, Nils Weskamp, Andreas Teckentrup, Jürgen Bajorath. J Med Chem 2008
Mathias Wawer, Lisa Peltason, Nils Weskamp, Andreas Teckentrup, Jürgen Bajorath. J Med Chem 2008
6
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.
C A Lipinski, F Lombardo, B W Dominy, P J Feeney. Adv Drug Deliv Rev 2001
C A Lipinski, F Lombardo, B W Dominy, P J Feeney. Adv Drug Deliv Rev 2001
6
Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance?
Yunierkis Pérez-Castillo, Maykel Cruz-Monteagudo, Cosmin Lazar, Jonatan Taminau, Mathy Froeyen, Miguel Angel Cabrera-Pérez, Ann Nowé. Mol Divers 2014
Yunierkis Pérez-Castillo, Maykel Cruz-Monteagudo, Cosmin Lazar, Jonatan Taminau, Mathy Froeyen, Miguel Angel Cabrera-Pérez, Ann Nowé. Mol Divers 2014
75
Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening.
Liying Zhang, Denis Fourches, Alexander Sedykh, Hao Zhu, Alexander Golbraikh, Sean Ekins, Julie Clark, Michele C Connelly, Martina Sigal, Dena Hodges,[...]. J Chem Inf Model 2013
Liying Zhang, Denis Fourches, Alexander Sedykh, Hao Zhu, Alexander Golbraikh, Sean Ekins, Julie Clark, Michele C Connelly, Martina Sigal, Dena Hodges,[...]. J Chem Inf Model 2013
10
QSAR applicabilty domain estimation by projection of the training set descriptor space: a review.
Joanna Jaworska, Nina Nikolova-Jeliazkova, Tom Aldenberg. Altern Lab Anim 2005
Joanna Jaworska, Nina Nikolova-Jeliazkova, Tom Aldenberg. Altern Lab Anim 2005
6
Deep neural nets as a method for quantitative structure-activity relationships.
Junshui Ma, Robert P Sheridan, Andy Liaw, George E Dahl, Vladimir Svetnik. J Chem Inf Model 2015
Junshui Ma, Robert P Sheridan, Andy Liaw, George E Dahl, Vladimir Svetnik. J Chem Inf Model 2015
6
Activity cliffs and activity cliff generators based on chemotype-related activity landscapes.
Jaime Pérez-Villanueva, Oscar Méndez-Lucio, Olivia Soria-Arteche, José L Medina-Franco. Mol Divers 2015
Jaime Pérez-Villanueva, Oscar Méndez-Lucio, Olivia Soria-Arteche, José L Medina-Franco. Mol Divers 2015
37
Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets.
Jameed Hussain, Ceara Rea. J Chem Inf Model 2010
Jameed Hussain, Ceara Rea. J Chem Inf Model 2010
6
20
Multitarget structure-activity relationships characterized by activity-difference maps and consensus similarity measure.
José L Medina-Franco, Austin B Yongye, Jaime Pérez-Villanueva, Richard A Houghten, Karina Martínez-Mayorga. J Chem Inf Model 2011
José L Medina-Franco, Austin B Yongye, Jaime Pérez-Villanueva, Richard A Houghten, Karina Martínez-Mayorga. J Chem Inf Model 2011
11
Conditional probabilistic analysis for prediction of the activity landscape and relative compound activities.
Radleigh G Santos, Marc A Giulianotti, Richard A Houghten, José L Medina-Franco. J Chem Inf Model 2013
Radleigh G Santos, Marc A Giulianotti, Richard A Houghten, José L Medina-Franco. J Chem Inf Model 2013
62
Assessing how well a modeling protocol captures a structure-activity landscape.
Rajarshi Guha, John H Van Drie. J Chem Inf Model 2008
Rajarshi Guha, John H Van Drie. J Chem Inf Model 2008
8
Recognizing pitfalls in virtual screening: a critical review.
Thomas Scior, Andreas Bender, Gary Tresadern, José L Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K Agrafiotis. J Chem Inf Model 2012
Thomas Scior, Andreas Bender, Gary Tresadern, José L Medina-Franco, Karina Martínez-Mayorga, Thierry Langer, Karina Cuanalo-Contreras, Dimitris K Agrafiotis. J Chem Inf Model 2012
5
How similar are similarity searching methods? A principal component analysis of molecular descriptor space.
Andreas Bender, Jeremy L Jenkins, Josef Scheiber, Sai Chetan K Sukuru, Meir Glick, John W Davies. J Chem Inf Model 2009
Andreas Bender, Jeremy L Jenkins, Josef Scheiber, Sai Chetan K Sukuru, Meir Glick, John W Davies. J Chem Inf Model 2009
5
Co-cited is the co-citation frequency, indicating how many articles cite the article together with the query article. Similarity is the co-citation as percentage of the times cited of the query article or the article in the search results, whichever is the lowest. These numbers are calculated for the last 100 citations when articles are cited more than 100 times.