Sangtae Kim Cyberinfrastructure: Enabling the Chemical Sciences. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:938- [Journal]
Scott P. Brown, Steven W. Muchmore High-Throughput Calculation of Protein-Ligand Binding Affinities: Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:999-1005 [Journal]
Matt J. Harvey, D. Scott, Peter V. Coveney An Integrated Instrument Control and Informatics System for Combinatorial Materials Research. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1026-1033 [Journal]
Peter Lind, Markus Alm A Database-Centric Virtual Chemistry System. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1034-1039 [Journal]
Alireza Givehchi, Andreas Bender, Robert C. Glen Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1078-1083 [Journal]
Jeffrey W. Godden, Jürgen Bajorath A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1094-1097 [Journal]
Nidhi, Meir Glick, John W. Davies, Jeremy L. Jenkins Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1124-1133 [Journal]
Mohammad Wasim, Richard G. Brereton Hard Modeling Methods for the Curve Resolution of Data from Liquid Chromatography with a Diode Array Detector and On-Flow Liquid Chromatography with Nuclear Magnetic Resonance Spectroscopy. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1143-1153 [Journal]
Artem Cherkasov Can 'Bacterial-Metabolite-Likeness' Model Improve Odds of 'in Silico' Antibiotic Discovery?. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1214-1222 [Journal]
Alessandra Fano, David W. Ritchie, Antonio Carrieri Modeling the Structural Basis of Human CCR5 Chemokine Receptor Function: From Homology Model Building and Molecular Dynamics Validation to Agonist and Antagonist Docking. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1223-1235 [Journal]
Deepangi Pandit, Sung-Sau So, Hongmao Sun Enhancing Specificity and Sensitivity of Pharmacophore-Based Virtual Screening by Incorporating Chemical and Shape Features-A Case Study of HIV Protease Inhibitors. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1236-1244 [Journal]
Julio Caballero, Leyden Fernández, José Ignacio Abreu, Michael Fernández Amino Acid Sequence Autocorrelation Vectors and Ensembles of Bayesian-Regularized Genetic Neural Networks for Prediction of Conformational Stability of Human Lysozyme Mutants. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1255-1268 [Journal]
Mamoru Sakai, Kazuo Toyota, Takeji Takui A Quantum and Deductive Chemical Study for All Congeners of Polybromo/Chlorodibenzo-p-dioxin and Polybromo/Chlorodibenzofuran. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1269-1275 [Journal]
Joong-Youn Shim, Allyn C. Howlett WIN55212-2 Docking to the CB1 Cannabinoid Receptor and Multiple Pathways for Conformational Induction. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1286-1300 [Journal]
Tulay Ercanli, Donald B. Boyd Exploration of the Conformational Space of a Polymeric Material that Inhibits Human Immunodeficiency Virus. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1321-1333 [Journal]
Micael Jacobsson, Anders Karlén Ligand Bias of Scoring Functions in Structure-Based Virtual Screening. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1334-1343 [Journal]
Nidhi Singh, Gwénaël Chevé, Mitchell A. Avery, Christopher R. McCurdy Comparative Protein Modeling of 1-Deoxy-D-xylulose-5-phosphate Reductoisomerase Enzyme from Plasmodium falciparum: A Potential Target for Antimalarial Drug Discovery. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1360-1370 [Journal]
Katsumi Yoshida, Tomoko Niwa Quantitative Structure-Activity Relationship Studies on Inhibition of HERG Potassium Channels. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1371-1378 [Journal]
Pierre Bruneau, Nathan R. McElroy logD7.4 Modeling Using Bayesian Regularized Neural Networks. Assessment and Correction of the Errors of Prediction. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1379-1387 [Journal]
Xavier Gironés, Robert Ponec Molecular Quantum Similarity Measures from Fermi Hole Densities: Modeling Hammett Sigma Constants. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1388-1393 [Journal]
Dhrubajyoti Biswas, Sujata Roy, Srikanta Sen A Simple Approach for Indexing the Oral Druglikeness of a Compound: Discriminating Druglike Compounds from Nondruglike Ones. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1394-1401 [Journal]
Joan R. Cucarull-González, Christian Laggner, Thierry Langer Influence of the Conditions in Pharmacophore Generation, Scoring, and 3D Database Search for Chemical Feature-Based Pharmacophore Models: One Application Study of ETA- and ETB-Selective Antagonists. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1439-1455 [Journal]
Markus H. J. Seifert Assessing the Discriminatory Power of Scoring Functions for Virtual Screening. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1456-1465 [Journal]
Dimitri Gilis In Silico Analysis of the Thermodynamic Stability Changes of Psychrophilic and Mesophilic alpha-Amylases upon Exhaustive Single-Site Mutations. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1509-1516 [Journal]
Salvador Sagrado, Mark T. D. Cronin Diagnostic Tools to Determine the Quality of "Transparent" Regression-Based QSARs: The "Modelling Power" Plot. [Citation Graph (0, 0)][DBLP] Journal of Chemical Information and Modeling, 2006, v:46, n:3, pp:1523-1532 [Journal]
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