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ORCIDJournal of Chemical Information and Modeling, Volume 51
Volume 51, Number 1, January 2011
- Petr Heneberg
:
On Bibliometric Analysis of Chinese Research on Cyclization, MALDI-TOF, and Antibiotics: Methodical Concerns. 1-2 - Jiang Li, Peter Willett:
Comments on "On Bibliometric Analysis of Chinese Research on Cyclization, MALDI-TOF, and Antibiotics: Methodological Concerns". 3
- Hamse Y. Mussa, Lezan Hawizy, Florian Nigsch, Robert C. Glen:
Classifying Large Chemical Data Sets: Using A Regularized Potential Function Method. 4-14 - Satoshi Niijima, Hiroaki Yabuuchi, Yasushi Okuno:
Cross-Target View to Feature Selection: Identification of Molecular Interaction Features in Ligand-Target Space. 15-24 - Ammar Abdo, Naomie Salim:
New Fragment Weighting Scheme for the Bayesian Inference Network in Ligand-Based Virtual Screening. 25-32 - Sundarapandian Thangapandian, Shalini John, Sugunadevi Sakkiah, Keun Woo Lee:
Molecular Docking and Pharmacophore Filtering in the Discovery of Dual-Inhibitors for Human Leukotriene A4 Hydrolase and Leukotriene C4 Synthase. 33-44
- Danilo A. Rodrigues, Nivan B. da Costa Jr., Ricardo Oliveira Freire:
Would the Pseudocoordination Centre Method Be Appropriate To Describe the Geometries of Lanthanide Complexes? 45-51 - Siavash Meshkat, Anthony E. Klon, Jinming Zou, Jeffrey S. Wiseman, Zenon Konteatis:
Transplant-Insert-Constrain-Relax-Assemble (TICRA): Protein-Ligand Complex Structure Modeling and Application to Kinases. 52-60 - Shigeru Saito, Takatsugu Hirokawa, Katsuhisa Horimoto:
Discovery of Chemical Compound Groups with Common Structures by a Network Analysis Approach (Affinity Prediction Method). 61-68 - Tingjun Hou, Junmei Wang, Youyong Li, Wei Wang:
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations. 69-82 - Fabian Rathke, Katja Hansen, Ulf Brefeld, Klaus-Robert Müller:
StructRank: A New Approach for Ligand-Based Virtual Screening. 83-92 - Steven K. Burger, David C. Thompson, Paul W. Ayers:
Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome c Peroxidase. 93-101 - John C. Shelley, David Calkins, Arron P. Sullivan:
Comments on the Article "Evaluation of pKa Estimation Methods on 211 Druglike Compounds". 102-104
- Se-Han Lee, Kwang-Hwi Cho, Chang-Joon Lee, Go-Eun Kim, Chul Hee Na, Youngyong In, Kyoung Tai No:
Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents. 105-114 - Preethi Badrinarayan, G. Narahari Sastry:
Sequence, Structure, and Active Site Analyses of p38 MAP Kinase: Exploiting DFG-out Conformation as a Strategy to Design New Type II Leads. 115-129
- Sergio R. Ribone, Mario A. Quevedo, Marcela Madrid, Margarita C. Brinón:
Rational Approaches for the Design of Effective Human Immunodeficiency Virus Type 1 Nonnucleoside Reverse Transcriptase Inhibitors. 130-138 - Alfonso Lam, Supriyo Bhattacharya, Kevin Patel, Spencer Hall, Allen Mao, Nagarajan Vaidehi:
Importance of Receptor Flexibility in Binding of Cyclam Compounds to the Chemokine Receptor CXCR4. 139-147 - Taiji Oashi, Ashley L. Ringer, E. Prabhu Raman, Alexander D. MacKerell Jr.:
Automated Selection of Compounds with Physicochemical Properties To Maximize Bioavailability and Druglikeness. 148-158
- Philip V. Toukach:
Bacterial Carbohydrate Structure Database 3: Principles and Realization. 159-170 - George E. Chlipala, Aleksej Krunic, Shunyan Mo, Megan Sturdy, Jimmy Orjala:
CYANOS: A Data Management System for Natural Product Drug Discovery Efforts Using Cultured Microorganisms. 171-180 - Vladimir V. Diky, Robert D. Chirico, Andrei F. Kazakov, Chris Muzny, Joseph W. Magee, Ilmutdin Abdulagatov, Jeong Won Kang, Kenneth Kroenlein, Michael Frenkel:
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 5. Experiment Planning and Product Design. 181-194
Volume 51, Number 2, February 2011
- William L. Jorgensen:
Letter from the Editor - January 2011. 195
- Izhar Wallach, Ryan H. Lilien:
Virtual Decoy Sets for Molecular Docking Benchmarks. 196-202
- Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Claude Ostermann, Andreas Zell:
Large-Scale Learning of Structure-Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics. 203-213 - Yat T. Tang, Garland R. Marshall:
PHOENIX: A Scoring Function for Affinity Prediction Derived Using High-Resolution Crystal Structures and Calorimetry Measurements. 214-228 - Tiejun Cheng, Qingliang Li, Yanli Wang, Stephen H. Bryant:
Binary Classification of Aqueous Solubility Using Support Vector Machines with Reduction and Recombination Feature Selection. 229-236 - Thorsten Meinl, Claude Ostermann, Michael R. Berthold:
Maximum-Score Diversity Selection for Early Drug Discovery. 237-247 - Ye Hu, Jürgen Bajorath:
Combining Horizontal and Vertical Substructure Relationships in Scaffold Hierarchies for Activity Prediction. 248-257 - Dilyana Dimova, Mathias Wawer, Anne Mai Wassermann, Jürgen Bajorath:
Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions. 258-266
- Anton Lindström, Lotta Edvinsson, Andreas Johansson, C. David Andersson, Ida E. Andersson, Florian Raubacher, Anna Linusson:
Postprocessing of Docked Protein-Ligand Complexes Using Implicit Solvation Models. 267-282 - Maciej Roman, Jan Cz. Dobrowolski, Malgorzata Baranska:
Theoretical Modeling of Molecular Spectra Parameters of Disubstituted Diacetylenes. 283-295 - Toshiyuki Harada, Yoshiaki Nakagawa, Takehiko Ogura, Yutaka Yamada, Takehiro Ohe, Hisashi Miyagawa:
Virtual Screening for Ligands of the Insect Molting Hormone Receptor. 296-305 - Li Gao, Yaoquan Tu, Pia Wegman, Sten Wingren, Leif A. Eriksson:
Conformational Enantiomerization and Estrogen Receptor α Binding of Anti-Cancer Drug Tamoxifen and Its Derivatives. 306-314 - Vignir Ísberg, Thomas Balle, Tommy Sander, Flemming Steen Jørgensen, David E. Gloriam:
G Protein- and Agonist-Bound Serotonin 5-HT2A Receptor Model Activated by Steered Molecular Dynamics Simulations. 315-325 - Zhenming Liu, Bo Li, Xia Li, Liang Ren Zhang, Luhua Lai:
Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy. 326-334
- Neha Gandhi, Ricardo L. Mancera:
Molecular Dynamics Simulations of CXCL-8 and Its Interactions with a Receptor Peptide, Heparin Fragments, and Sulfated Linked Cyclitols. 335-358 - Lin-tai Da, Yun-Dong Wu:
Theoretical Studies on the Interactions and Interferences of HIV-1 Glycoprotein gp120 and Its Coreceptor CCR5. 359-369 - Carles Pons, David Talavera, Xavier de la Cruz, Modesto Orozco, Juan Fernández-Recio:
Scoring by Intermolecular Pairwise Propensities of Exposed Residues (SIPPER): A New Efficient Potential for Protein-Protein Docking. 370-377
- Fumiyoshi Yamashita, Chunlai Feng, Shuya Yoshida, Takayuki Itoh, Mitsuru Hashida:
Automated Information Extraction and Structure-Activity Relationship Analysis of Cytochrome P450 Substrates. 378-385 - Qiancheng Shen, Bing Xiong, Mingyue Zheng, Xiaomin Luo, Cheng Luo, Xian Liu, Yun Du, Jing Li, Weiliang Zhu, Jingkang Shen, Hualiang Jiang:
Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge Base Be Enriched? 386-397 - Kuei-Chung Shih, Chun-Yuan Lin, Jiayi Zhou, Hsiao-Chieh Chi, Ting-Shou Chen, Chun-Chung Wang, Hsiang-Wen Tseng, Chuan Yi Tang:
Development of Novel 3D-QSAR Combination Approach for Screening and Optimizing B-Raf Inhibitors in silico. 398-407 - Sarah L. Kinnings, Nina Liu, Peter J. Tonge, Richard M. Jackson, Lei Xie, Philip E. Bourne:
A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing. 408-419 - Soo-Kyung Kim, Youyong Li, Ravinder Abrol, Jiyoung Heo, William A. Goddard III:
Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors. 420-433 - Patrizia Crivori, Giulia Pennella, Miriam Magistrelli, Pietro Grossi, Anna Maria Giusti:
Predicting Myelosuppression of Drugs from in Silico Models. 434-445 - Mattia Mori, Fabrizio Manetti, Maurizio Botta:
Predicting the Binding Mode of Known NCp7 Inhibitors To Facilitate the Design of Novel Modulators. 446-454 - Marcin Nowosielski, Marcin Hoffmann, Lucjan Stanislaw Wyrwicz, Piotr Stepniak, Dariusz Plewczynski, Michal Lazniewski, Krzysztof Ginalski, Leszek Rychlewski:
Detailed Mechanism of Squalene Epoxidase Inhibition by Terbinafine. 455-462 - Serdar Durdagi, Henry J. Duff, Sergei Yu Noskov:
Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore Domain. 463-474 - Somisetti V. Sambasivarao, Orlando Acevedo:
Computational Insight into Small Molecule Inhibition of Cyclophilins. 475-482 - Cristian Obiol-Pardo, Julio Gomis-Tena, Ferran Sanz, Javier Saiz, Manuel Pastor:
A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity. 483-492
- Jeremy Esque, Christophe Oguey, Alexandre G. de Brevern:
Comparative Analysis of Threshold and Tessellation Methods for Determining Protein Contacts. 493-507
- Anne Mai Wassermann, Britta Nisius, Martin Vogt, Jürgen Bajorath:
Correction to Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis. 508-509
Volume 51, Number 3, March 2011
- Wei Deng, Steven J. Berthel, W. Venus So:
Intuitive Patent Markush Structure Visualization Tool for Medicinal Chemists. 511-520 - Chao Ma, Lirong Wang, Xiang-Qun Xie:
Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps (LiCABEDS) and Its Application on Modeling Ligand Functionality for 5HT-Subtype GPCR Families. 521-531 - Preeti Iyer, Ye Hu, Jürgen Bajorath:
SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes. 532-540
- Melvin J. Yu:
Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration. 541-557 - Hemant Kumar Srivastava, Mukesh Chourasia, Devesh Kumar, G. Narahari Sastry:
Comparison of Computational Methods to Model DNA Minor Groove Binders. 558-571 - Tao Ye, Ruchu Xu, Wenqi Huang:
Global Optimization of Binary Lennard-Jones Clusters Using Three Perturbation Operators. 572-577 - Mark McGann:
FRED Pose Prediction and Virtual Screening Accuracy. 578-596 - Thomas Greve Kristensen, Jesper Buus Nielsen, Christian N. S. Pedersen:
Using Inverted Indices for Accelerating LINGO Calculations. 597-600 - Lucía Díaz, Jordi Bujons, Antonio Delgado, Hugo Gutiérrez-de-Terán, Johan Åqvist:
Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase. 601-611 - Valérie Campagna-Slater, Man Wai Mok, Kong T. Nguyen, Miklos Feher, Rafael Najmanovich, Matthieu Schapira:
Structural Chemistry of the Histone Methyltransferases Cofactor Binding Site. 612-623
- Sarah L. Kinnings, Richard M. Jackson:
ReverseScreen3D: A Structure-Based Ligand Matching Method To Identify Protein Targets. 624-634 - Mohamed A. Helal, Amar G. Chittiboyina, Mitchell A. Avery:
New Insights into the Binding Mode of Melanin Concentrating Hormone Receptor-1 Antagonists: Homology Modeling and Explicit Membrane Molecular Dynamics Simulation Study. 635-646 - Mutasem O. Taha, Maha Habash, Zeina Al-Hadidi, Amal Al-Bakri, Khaled Younis, Suhaib Sisan:
Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies. 647-669 - Verena Schattel, Georg Hinselmann, Andreas Jahn, Andreas Zell, Stefan Laufer:
Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal Kinase-3. 670-679 - Ying Yang, Jin Qin, Huanxiang Liu, Xiaojun Yao:
Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors. 680-692 - Mengang Xu, Markus A. Lill:
Significant Enhancement of Docking Sensitivity Using Implicit Ligand Sampling. 693-706 - Christian Kramer, Peter Gedeck:
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors. 707-720
- M. Michael Gromiha, Kazuhiko Fukui:
Scoring Function Based Approach for Locating Binding Sites and Understanding Recognition Mechanism of Protein-DNA Complexes. 721-729 - Claudia Andreini, Ivano Bertini, Gabriele Cavallaro, Leonardo Decaria, Antonio Rosato:
A Simple Protocol for the Comparative Analysis of the Structure and Occurrence of Biochemical Pathways Across Superkingdoms. 730-738
- Daniel M. Lowe, Peter T. Corbett, Peter Murray-Rust, Robert C. Glen:
Chemical Name to Structure: OPSIN, an Open Source Solution. 739-753
Volume 51, Number 4, April 2011
- Liwei Li, May Khanna, Inha Jo, Fang Wang, Nicole M. Ashpole, Andy Hudmon, Samy O. Meroueh:
Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation. 755-759
- Alessio Andronico, Arlo Z. Randall, Ryan W. Benz, Pierre Baldi:
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. 760-776 - Jesús M. Planesas, Rosa M. Claramunt, Jordi Teixidó, José I. Borrell, Violeta I. Pérez-Nueno:
Improving VEGFR-2 Docking-Based Screening by Pharmacophore Postfiltering and Similarity Search Postprocessing. 777-787 - Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum, Ansgar Schuffenhauer:
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules. 788-806 - Lirong Wang, Zhaojun Xie, Peter Wipf, Xiang-Qun Xie:
Residue Preference Mapping of Ligand Fragments in the Protein Data Bank. 807-815 - Jian Jiao, Shi-Miao Tan, Rui-Ming Luo, Yan-Ping Zhou:
A Robust Boosting Regression Tree with Applications in Quantitative Structure-Activity Relationship Studies of Organic Compounds. 816-828 - Fergal J. Duffy, Mélanie Verniere, Marc Devocelle, Elise Bernard, Denis C. Shields, Anthony J. Chubb:
CycloPs: Generating Virtual Libraries of Cyclized and Constrained Peptides Including Nonnatural Amino Acids. 829-836 - Peter Ripphausen, Britta Nisius, Mathias Wawer, Jürgen Bajorath:
Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening. 837-842
- Bernd Wendt, Ulrike Uhrig, Fabian Bös:
Capturing Structure-Activity Relationships from Chemogenomic Spaces. 843-851 - Falgun Shah, Prasenjit Mukherjee, Jiri Gut, Jennifer Legac, Philip J. Rosenthal, Babu L. Tekwani, Mitchell A. Avery:
Identification of Novel Malarial Cysteine Protease Inhibitors Using Structure-Based Virtual Screening of a Focused Cysteine Protease Inhibitor Library. 852-864 - Oliver Korb, Thomas Stützle, Thomas E. Exner:
Accelerating Molecular Docking Calculations Using Graphics Processing Units. 865-876 - E. Prabhu Raman, Wenbo Yu, Olgun Guvench, Alexander D. MacKerell Jr.:
Reproducing Crystal Binding Modes of Ligand Functional Groups Using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations. 877-896 - Robin Taylor:
Short Nonbonded Contact Distances in Organic Molecules and Their Use as Atom-Clash Criteria in Conformer Validation and Searching. 897-908 - Mette Alstrup Lie, René Thomsen, Christian N. S. Pedersen, Birgit Schiøtt, Mikael H. Christensen:
Molecular Docking with Ligand Attached Water Molecules. 909-917
- Andrei L. Lomize, Irina D. Pogozheva, Henry I. Mosberg:
Anisotropic Solvent Model of the Lipid Bilayer. 1. Parameterization of Long-Range Electrostatics and First Solvation Shell Effects. 918-929 - Andrei L. Lomize, Irina D. Pogozheva, Henry I. Mosberg:
Anisotropic Solvent Model of the Lipid Bilayer. 2. Energetics of Insertion of Small Molecules, Peptides, and Proteins in Membranes. 930-946 - Samuel Genheden, Ingemar Nilsson, Ulf Ryde:
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA. 947-958
- Haoliang Yuan, Tao Lu, Ting Ran, Haichun Liu, Shuai Lu, Wenting Tai, Ying Leng, Weiwei Zhang, Jian Wang, Yadong Chen:
Novel Strategy for Three-Dimensional Fragment-Based Lead Discovery. 959-974
Volume 51, Number 5, May 2011
- Claire M. Ellison, Richard Sherhod, Mark T. D. Cronin, Steven J. Enoch, Judith C. Madden, Philip N. Judson:
Assessment of Methods To Define the Applicability Domain of Structural Alert Models. 975-985 - Kristl V. Dorschner, David Toomey, Marian P. Brennan, Tim Heinemann, Fergal J. Duffy, Kevin B. Nolan, Dermot Cox, Mauro Adamo, Anthony J. Chubb:
TIN - A Combinatorial Compound Collection of Synthetically Feasible Multicomponent Synthesis Products. 986-995 - Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang:
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers. 996-1011 - Yoshifumi Fukunishi, Haruki Nakamura:
Definition of Drug-Likeness for Compound Affinity. 1012-1016
- Quan Liao, Ji-Bo Wang, Ian A. Watson:
Accelerating Two Algorithms for Large-Scale Compound Selection on GPUs. 1017-1024
- Shao-Yong Lu, Yong-Jun Jiang, Jian-Wei Zou, Tian-Xing Wu:
Molecular Modeling and Molecular Dynamics Simulation Studies of the GSK3β/ATP/Substrate Complex: Understanding the Unique P+4 Primed Phosphorylation Specificity for GSK3β Substrates. 1025-1036 - Pekka A. Postila, Mikko Ylilauri, Olli T. Pentikäinen:
Full and Partial Agonism of Ionotropic Glutamate Receptors Indicated by Molecular Dynamics Simulations. 1037-1047 - Andrew Leach, Nathan J. Kidley:
Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen. 1048-1063 - Daniel P. Oehme, David J. D. Wilson, Robert T. C. Brownlee:
Effect of Structural Stress on the Flexibility and Adaptability of HIV-1 Protease. 1064-1073 - Xuemei Wang, Shanshan Wu, Dingguo Xu, Daiqian Xie, Hua Guo:
Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies. 1074-1082
- Yaxia Yuan, Jianfeng Pei, Luhua Lai:
LigBuilder 2: A Practical de Novo Drug Design Approach. 1083-1091 - Muhammad K. Haider, Hugues-Olivier Bertrand, Roderick E. Hubbard:
Predicting Fragment Binding Poses Using a Combined MCSS MM-GBSA Approach. 1092-1105 - Sayan Ranu, Ambuj K. Singh:
Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space. 1106-1121 - Dimitris K. Agrafiotis, John J. M. Wiener, Andrew Skalkin, Jeremy Kolpak:
Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series. 1122-1131 - Senthil Natesan, Tiansheng Wang, Viera Lukacova, Vladimir Bartus, Akash Khandelwal, Stefan Balaz:
Rigorous Treatment of Multispecies Multimode Ligand-Receptor Interactions in 3D-QSAR: CoMFA Analysis of Thyroxine Analogs Binding to Transthyretin. 1132-1150 - Zhijun Wu, Victor J. Hruby:
Backbone Alignment Modeling of the Structure-Activity Relationships of Opioid Ligands. 1151-1164
- Björn Sommer, Tim Dingersen, Christian Gamroth, Sebastian Schneider, Sebastian Rubert, Jens Krüger, Karl-Josef Dietz:
CELLmicrocosmos 2.2 MembraneEditor: A Modular Interactive Shape-Based Software Approach To Solve Heterogeneous Membrane Packing Problems. 1165-1182 - Yoshihiro Yamanishi, Edouard Pauwels, Hiroto Saigo, Véronique Stoven:
Extracting Sets of Chemical Substructures and Protein Domains Governing Drug-Target Interactions. 1183-1194
- Sarah L. Kinnings, Nina Liu, Peter J. Tonge, Richard M. Jackson, Lei Xie, Philip E. Bourne:
Correction to "A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing". 1195-1197
Volume 51, Number 6, June 2011
- Cristiano R. W. Guimarães, Brajesh K. Rai, Michael J. Munchhof, Shenping Liu, Jian Wang, Samit K. Bhattacharya, Leonard Buckbinder:
Understanding the Impact of the P-loop Conformation on Kinase Selectivity. 1199-1204
- Jintao Zhang, Gerald H. Lushington, Jun Huan:
Characterizing the Diversity and Biological Relevance of the MLPCN Assay Manifold and Screening Set. 1205-1215 - Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto:
Analysis and Study of Molecule Data Sets Using Snowflake Diagrams of Weighted Maximum Common Subgraph Trees. 1216-1232