Maykel Cruz-Monteagudo, Stephan Schürer, Eduardo Tejera, Yunierkis Pérez-Castillo, José L Medina-Franco, Aminael Sánchez-Rodríguez, Fernanda Borges. Drug Discov Today 2017
Times Cited: 17
Times Cited: 17
Times Cited
Times Co-cited
Similarity
Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.
Michael M Mysinger, Michael Carchia, John J Irwin, Brian K Shoichet. J Med Chem 2012
Michael M Mysinger, Michael Carchia, John J Irwin, Brian K Shoichet. J Med Chem 2012
29
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
29
DrugBank 5.0: a major update to the DrugBank database for 2018.
David S Wishart, Yannick D Feunang, An C Guo, Elvis J Lo, Ana Marcu, Jason R Grant, Tanvir Sajed, Daniel Johnson, Carin Li, Zinat Sayeeda,[...]. Nucleic Acids Res 2018
David S Wishart, Yannick D Feunang, An C Guo, Elvis J Lo, Ana Marcu, Jason R Grant, Tanvir Sajed, Daniel Johnson, Carin Li, Zinat Sayeeda,[...]. Nucleic Acids Res 2018
23
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.
Garrett M Morris, Ruth Huey, William Lindstrom, Michel F Sanner, Richard K Belew, David S Goodsell, Arthur J Olson. J Comput Chem 2009
Garrett M Morris, Ruth Huey, William Lindstrom, Michel F Sanner, Richard K Belew, David S Goodsell, Arthur J Olson. J Comput Chem 2009
23
Feature selection based on mutual information: criteria of max-dependency, max-relevance, and min-redundancy.
Hanchuan Peng, Fuhui Long, Chris Ding. IEEE Trans Pattern Anal Mach Intell 2005
Hanchuan Peng, Fuhui Long, Chris Ding. IEEE Trans Pattern Anal Mach Intell 2005
17
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
17
In-silico approaches to multi-target drug discovery : computer aided multi-target drug design, multi-target virtual screening.
Xiao Hua Ma, Zhe Shi, Chunyan Tan, Yuyang Jiang, Mei Lin Go, Boon Chuan Low, Yu Zong Chen. Pharm Res 2010
Xiao Hua Ma, Zhe Shi, Chunyan Tan, Yuyang Jiang, Mei Lin Go, Boon Chuan Low, Yu Zong Chen. Pharm Res 2010
17
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.
Richard A Friesner, Jay L Banks, Robert B Murphy, Thomas A Halgren, Jasna J Klicic, Daniel T Mainz, Matthew P Repasky, Eric H Knoll, Mee Shelley, Jason K Perry,[...]. J Med Chem 2004
Richard A Friesner, Jay L Banks, Robert B Murphy, Thomas A Halgren, Jasna J Klicic, Daniel T Mainz, Matthew P Repasky, Eric H Knoll, Mee Shelley, Jason K Perry,[...]. J Med Chem 2004
17
The Protein Data Bank.
H M Berman, J Westbrook, Z Feng, G Gilliland, T N Bhat, H Weissig, I N Shindyalov, P E Bourne. Nucleic Acids Res 2000
H M Berman, J Westbrook, Z Feng, G Gilliland, T N Bhat, H Weissig, I N Shindyalov, P E Bourne. Nucleic Acids Res 2000
17
Machine learning in chemoinformatics and drug discovery.
Yu-Chen Lo, Stefano E Rensi, Wen Torng, Russ B Altman. Drug Discov Today 2018
Yu-Chen Lo, Stefano E Rensi, Wen Torng, Russ B Altman. Drug Discov Today 2018
17
Molecular de-novo design through deep reinforcement learning.
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen. J Cheminform 2017
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen. J Cheminform 2017
17
Desirability-based multi-objective QSAR in drug discovery.
Maykel Cruz-Monteagudo, M Natalia D S Cordeiro, Eduardo Tejera, Elena Rosa Dominguez, Fernanda Borges. Mini Rev Med Chem 2012
Maykel Cruz-Monteagudo, M Natalia D S Cordeiro, Eduardo Tejera, Elena Rosa Dominguez, Fernanda Borges. Mini Rev Med Chem 2012
18
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
11
Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
Maykel Cruz-Monteagudo, José L Medina-Franco, Yunierkis Pérez-Castillo, Orazio Nicolotti, M Natália D S Cordeiro, Fernanda Borges. Drug Discov Today 2014
Maykel Cruz-Monteagudo, José L Medina-Franco, Yunierkis Pérez-Castillo, Orazio Nicolotti, M Natália D S Cordeiro, Fernanda Borges. Drug Discov Today 2014
11
Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation.
Denis Fourches, Eugene Muratov, Alexander Tropsha. J Chem Inf Model 2016
Denis Fourches, Eugene Muratov, Alexander Tropsha. J Chem Inf Model 2016
11
Desirability-based multiobjective optimization for global QSAR studies: application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles.
Maykel Cruz-Monteagudo, Fernanda Borges, M Natália D S Cordeiro. J Comput Chem 2008
Maykel Cruz-Monteagudo, Fernanda Borges, M Natália D S Cordeiro. J Comput Chem 2008
11
Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2AAdenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors.
Aliuska Morales Helguera, Yunierkis Perez-Castillo, M Natália D S Cordeiro, Eduardo Tejera, César Paz-Y-Miño, Aminael Sánchez-Rodríguez, Marta Teijeira, Evys Ancede-Gallardo, Fernando Cagide, Fernanda Borges,[...]. Curr Pharm Des 2016
Aliuska Morales Helguera, Yunierkis Perez-Castillo, M Natália D S Cordeiro, Eduardo Tejera, César Paz-Y-Miño, Aminael Sánchez-Rodríguez, Marta Teijeira, Evys Ancede-Gallardo, Fernando Cagide, Fernanda Borges,[...]. Curr Pharm Des 2016
22
Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking.
Maykel Cruz-Monteagudo, Hai PhamThe, M Natalia D S Cordeiro, Fernanda Borges. Mol Inform 2010
Maykel Cruz-Monteagudo, Hai PhamThe, M Natalia D S Cordeiro, Fernanda Borges. Mol Inform 2010
16
Best Practices for QSAR Model Development, Validation, and Exploitation.
Alexander Tropsha. Mol Inform 2010
Alexander Tropsha. Mol Inform 2010
11
Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures.
A Varnek, D Fourches, F Hoonakker, V P Solov'ev. J Comput Aided Mol Des 2005
A Varnek, D Fourches, F Hoonakker, V P Solov'ev. J Comput Aided Mol Des 2005
11
From flamingo dance to (desirable) drug discovery: a nature-inspired approach.
Aminael Sánchez-Rodríguez, Yunierkis Pérez-Castillo, Stephan C Schürer, Orazio Nicolotti, Giuseppe Felice Mangiatordi, Fernanda Borges, M Natalia D S Cordeiro, Eduardo Tejera, José L Medina-Franco, Maykel Cruz-Monteagudo. Drug Discov Today 2017
Aminael Sánchez-Rodríguez, Yunierkis Pérez-Castillo, Stephan C Schürer, Orazio Nicolotti, Giuseppe Felice Mangiatordi, Fernanda Borges, M Natalia D S Cordeiro, Eduardo Tejera, José L Medina-Franco, Maykel Cruz-Monteagudo. Drug Discov Today 2017
12
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?
Johannes Kirchmair, Patrick Markt, Simona Distinto, Gerhard Wolber, Thierry Langer. J Comput Aided Mol Des 2008
Johannes Kirchmair, Patrick Markt, Simona Distinto, Gerhard Wolber, Thierry Langer. J Comput Aided Mol Des 2008
11
Complementary Approaches to Existing Target Based Drug Discovery for Identifying Novel Drug Targets.
Suhas Vasaikar, Pooja Bhatia, Partap G Bhatia, Koon Chu Yaiw. Biomedicines 2016
Suhas Vasaikar, Pooja Bhatia, Partap G Bhatia, Koon Chu Yaiw. Biomedicines 2016
14
PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database.
Xia Wang, Yihang Shen, Shiwei Wang, Shiliang Li, Weilin Zhang, Xiaofeng Liu, Luhua Lai, Jianfeng Pei, Honglin Li. Nucleic Acids Res 2017
Xia Wang, Yihang Shen, Shiwei Wang, Shiliang Li, Weilin Zhang, Xiaofeng Liu, Luhua Lai, Jianfeng Pei, Honglin Li. Nucleic Acids Res 2017
11
How many drug targets are there?
John P Overington, Bissan Al-Lazikani, Andrew L Hopkins. Nat Rev Drug Discov 2006
John P Overington, Bissan Al-Lazikani, Andrew L Hopkins. Nat Rev Drug Discov 2006
11
Proteochemometric modeling in a Bayesian framework.
Isidro Cortes-Ciriano, Gerard Jp van Westen, Eelke Bart Lenselink, Daniel S Murrell, Andreas Bender, Thérèse Malliavin. J Cheminform 2014
Isidro Cortes-Ciriano, Gerard Jp van Westen, Eelke Bart Lenselink, Daniel S Murrell, Andreas Bender, Thérèse Malliavin. J Cheminform 2014
11
Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules.
Shunichi Takeda, Hiromasa Kaneko, Kimito Funatsu. J Chem Inf Model 2016
Shunichi Takeda, Hiromasa Kaneko, Kimito Funatsu. J Chem Inf Model 2016
13
Multi-target pharmacology: possibilities and limitations of the "skeleton key approach" from a medicinal chemist perspective.
Alan Talevi. Front Pharmacol 2015
Alan Talevi. Front Pharmacol 2015
11
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.
Antoine Daina, Olivier Michielin, Vincent Zoete. Sci Rep 2017
Antoine Daina, Olivier Michielin, Vincent Zoete. Sci Rep 2017
11
admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.
Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W Lee, Yun Tang. J Chem Inf Model 2012
Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W Lee, Yun Tang. J Chem Inf Model 2012
11
11
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results.
Steven L Dixon, Alexander M Smondyrev, Eric H Knoll, Shashidhar N Rao, David E Shaw, Richard A Friesner. J Comput Aided Mol Des 2006
Steven L Dixon, Alexander M Smondyrev, Eric H Knoll, Shashidhar N Rao, David E Shaw, Richard A Friesner. J Comput Aided Mol Des 2006
11
LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters.
Gerhard Wolber, Thierry Langer. J Chem Inf Model 2005
Gerhard Wolber, Thierry Langer. J Chem Inf Model 2005
11
Development and validation of a genetic algorithm for flexible docking.
G Jones, P Willett, R C Glen, A R Leach, R Taylor. J Mol Biol 1997
G Jones, P Willett, R C Glen, A R Leach, R Taylor. J Mol Biol 1997
11
Overview of Methods and Strategies for Conducting Virtual Small Molecule Screening.
Xavier Fradera, Kerim Babaoglu. Curr Protoc Chem Biol 2017
Xavier Fradera, Kerim Babaoglu. Curr Protoc Chem Biol 2017
11
PubChem Substance and Compound databases.
Sunghwan Kim, Paul A Thiessen, Evan E Bolton, Jie Chen, Gang Fu, Asta Gindulyte, Lianyi Han, Jane He, Siqian He, Benjamin A Shoemaker,[...]. Nucleic Acids Res 2016
Sunghwan Kim, Paul A Thiessen, Evan E Bolton, Jie Chen, Gang Fu, Asta Gindulyte, Lianyi Han, Jane He, Siqian He, Benjamin A Shoemaker,[...]. Nucleic Acids Res 2016
11
Hierarchical virtual screening approaches in small molecule drug discovery.
Ashutosh Kumar, Kam Y J Zhang. Methods 2015
Ashutosh Kumar, Kam Y J Zhang. Methods 2015
11
Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring.
G Madhavi Sastry, Steven L Dixon, Woody Sherman. J Chem Inf Model 2011
G Madhavi Sastry, Steven L Dixon, Woody Sherman. J Chem Inf Model 2011
11
Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions.
Zhan Deng, Claudio Chuaqui, Juswinder Singh. J Med Chem 2004
Zhan Deng, Claudio Chuaqui, Juswinder Singh. J Med Chem 2004
11
Comparison of shape-matching and docking as virtual screening tools.
Paul C D Hawkins, A Geoffrey Skillman, Anthony Nicholls. J Med Chem 2007
Paul C D Hawkins, A Geoffrey Skillman, Anthony Nicholls. J Med Chem 2007
11
A detergent-based assay for the detection of promiscuous inhibitors.
Brian Y Feng, Brian K Shoichet. Nat Protoc 2006
Brian Y Feng, Brian K Shoichet. Nat Protoc 2006
11
Novel method for generating structure-based pharmacophores using energetic analysis.
Noeris K Salam, Roberto Nuti, Woody Sherman. J Chem Inf Model 2009
Noeris K Salam, Roberto Nuti, Woody Sherman. J Chem Inf Model 2009
11
Virtual screening strategies in medicinal chemistry: the state of the art and current challenges.
Rodolpho C Braga, Vinicius M Alves, Arthur C Silva, Marilia N Nascimento, Flavia C Silva, Luciano M Liao, Carolina H Andrade. Curr Top Med Chem 2014
Rodolpho C Braga, Vinicius M Alves, Arthur C Silva, Marilia N Nascimento, Flavia C Silva, Luciano M Liao, Carolina H Andrade. Curr Top Med Chem 2014
11
Transfer and Multi-task Learning in QSAR Modeling: Advances and Challenges.
Rodolfo S Simões, Vinicius G Maltarollo, Patricia R Oliveira, Kathia M Honorio. Front Pharmacol 2018
Rodolfo S Simões, Vinicius G Maltarollo, Patricia R Oliveira, Kathia M Honorio. Front Pharmacol 2018
11
The rise of deep learning in drug discovery.
Hongming Chen, Ola Engkvist, Yinhai Wang, Marcus Olivecrona, Thomas Blaschke. Drug Discov Today 2018
Hongming Chen, Ola Engkvist, Yinhai Wang, Marcus Olivecrona, Thomas Blaschke. Drug Discov Today 2018
11
A perspective on multi-target drug discovery and design for complex diseases.
Rona R Ramsay, Marija R Popovic-Nikolic, Katarina Nikolic, Elisa Uliassi, Maria Laura Bolognesi. Clin Transl Med 2018
Rona R Ramsay, Marija R Popovic-Nikolic, Katarina Nikolic, Elisa Uliassi, Maria Laura Bolognesi. Clin Transl Med 2018
11
In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion.
Xian Liu, Yuan Xu, Shanshan Li, Yulan Wang, Jianlong Peng, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Kaixian Chen, Hualiang Jiang. J Cheminform 2014
Xian Liu, Yuan Xu, Shanshan Li, Yulan Wang, Jianlong Peng, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Kaixian Chen, Hualiang Jiang. J Cheminform 2014
11
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Zied Gaieb, Shuai Liu, Symon Gathiaka, Michael Chiu, Huanwang Yang, Chenghua Shao, Victoria A Feher, W Patrick Walters, Bernd Kuhn, Markus G Rudolph,[...]. J Comput Aided Mol Des 2018
Zied Gaieb, Shuai Liu, Symon Gathiaka, Michael Chiu, Huanwang Yang, Chenghua Shao, Victoria A Feher, W Patrick Walters, Bernd Kuhn, Markus G Rudolph,[...]. J Comput Aided Mol Des 2018
11
DNA-encoded chemistry: enabling the deeper sampling of chemical space.
Robert A Goodnow, Christoph E Dumelin, Anthony D Keefe. Nat Rev Drug Discov 2017
Robert A Goodnow, Christoph E Dumelin, Anthony D Keefe. Nat Rev Drug Discov 2017
11
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.