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Publication search results
found 309 matches
- 2012
- Mohamed Diwan M. AbdulHameed, Sidhartha Chaudhury, Narender Singh, Hongmao Sun, Anders Wallqvist, Gregory J. Tawa:
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach. J. Chem. Inf. Model. 52(2): 492-505 (2012) - Stefano Alcaro, Adriana Bolasco, Roberto Cirilli, Rosella Ferretti, Rossella Fioravanti, Francesco Ortuso:
Computer-Aided Molecular Design of Asymmetric Pyrazole Derivatives with Exceptional Enantioselective Recognition toward the Chiralcel OJ-H Stationary Phase. J. Chem. Inf. Model. 52(3): 649-654 (2012) - Nelson Alberto N. de Alencar, Paulo Robson M. Sousa, José Rogério A. Silva, Jerônimo Lameira, Cláudio Nahum Alves, Sergio Martí, Vicent Moliner:
Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives. J. Chem. Inf. Model. 52(10): 2775-2783 (2012) - Jogoth Ali, Patrick Camilleri, Marc B. Brown, Andrew J. Hutt, Stewart B. Kirton:
Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area. J. Chem. Inf. Model. 52(2): 420-428 (2012) - Jogoth Ali, Patrick Camilleri, Marc B. Brown, Andrew J. Hutt, Stewart B. Kirton:
In Silico Prediction of Aqueous Solubility Using Simple QSPR Models: The Importance of Phenol and Phenol-like Moieties. J. Chem. Inf. Model. 52(11): 2950-2957 (2012) - Frank H. Allen, Colin R. Groom, John W. Liebeschuetz, David A. Bardwell, Tjelvar S. G. Olsson, Peter A. Wood:
The Hydrogen Bond Environments of 1H-Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole-Carboxylic Acid Bioisosterism. J. Chem. Inf. Model. 52(3): 857-866 (2012) - Sebastian A. Andujar, Rodrigo D. Tosso, Fernando D. Suvire, Emilio Angelina, Nelida Peruchena, Nuria Cabedo, Diego Cortes, Ricardo D. Enriz:
Searching the "Biologically Relevant"Conformation of Dopamine: A Computational Approach. J. Chem. Inf. Model. 52(1): 99-112 (2012) - Eric J. Baede, Ernest den Bekker, Jan-Willem Boiten, Deborah Cronin, Rob van Gammeren, Jacob de Vlieg:
Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams. J. Chem. Inf. Model. 52(6): 1438-1449 (2012) - Gregory A. Bakken, Andrew Bell, Markus Boehm, Jeremy R. Everett, Rosalia Gonzales, David Hepworth, Jacquelyn L. Klug-McLeod, Jeremy Lanfear, Jens Loesel, John Mathias, Terence P. Wood:
Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy. J. Chem. Inf. Model. 52(11): 2937-2949 (2012) - Alexandru T. Balaban:
Partitioned-Formula Periodic Tables for Diamond Hydrocarbons (Diamondoids). J. Chem. Inf. Model. 52(11): 2856-2863 (2012) - Flavio Ballante, Rino Ragno:
3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications. J. Chem. Inf. Model. 52(6): 1674-1685 (2012) - Arghya Barman, Rajeev Prabhakar:
Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study. J. Chem. Inf. Model. 52(5): 1275-1287 (2012) - Sarath Kumar Baskaran, Nabajyoti Goswami, Sudhagar Selvaraj, Velusamy Shanmuganathan Muthusamy, Baddireddi Subhadra Lakshmi:
Molecular Dynamics Approach to Probe the Allosteric Inhibition of PTP1B by Chlorogenic and Cichoric Acid. J. Chem. Inf. Model. 52(8): 2004-2012 (2012) - Jennifer A. Bayron, Amy M. Deveau, John M. Stubbs:
Conformational Analysis of 6α- and 6β-Naltrexol and Derivatives and Relationship to Opioid Receptor Affinity. J. Chem. Inf. Model. 52(2): 391-395 (2012) - Stephanie B. A. De Beer, Harini Venkataraman, Daan P. Geerke, Chris Oostenbrink, Nico P. E. Vermeulen:
Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of α-Ionones by Engineered Cytochrome P450 BM3 Mutants. J. Chem. Inf. Model. 52(8): 2139-2148 (2012) - Giuliano Berellini, Nigel J. Waters, Franco Lombardo:
In silico Prediction of Total Human Plasma Clearance. J. Chem. Inf. Model. 52(8): 2069-2078 (2012) - Sabina Berne, Barbara Podobnik, Neja Zupanec, Metka Novak, Nada Krasevec, Samo Turk, Branka Korosec, Ljerka Lah, Erika Suligoj, Jure Stojan, Stanislav Gobec, Radovan Komel:
Virtual Screening Yields Inhibitors of Novel Antifungal Drug Target, Benzoate 4-Monooxygenase. J. Chem. Inf. Model. 52(11): 3053-3063 (2012) - Francesco Bettella, Dawid Rasinski, Ernst-Walter Knapp:
Protein Secondary Structure Prediction with SPARROW. J. Chem. Inf. Model. 52(2): 545-556 (2012) - Thijs Beuming, Woody Sherman:
Current Assessment of Docking into GPCR Crystal Structures and Homology Models: Successes, Challenges, and Guidelines. J. Chem. Inf. Model. 52(12): 3263-3277 (2012) - Tammy Biniashvili, Ehud Schreiber, Yossef Kliger:
Improving Classical Substructure-Based Virtual Screening to Handle Extrapolation Challenges. J. Chem. Inf. Model. 52(3): 678-685 (2012) - Michael Binns, Sam P. de Visser, Constantinos Theodoropoulos:
Modeling Flexible Pharmacophores with Distance Geometry, Scoring, and Bound Stretching. J. Chem. Inf. Model. 52(2): 577-588 (2012) - Paola Bisignano, Chiara Lambruschini, Manuele Bicego, Vittorio Murino, Angelo D. Favia, Andrea Cavalli:
In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen Synthase Kinase-3β. J. Chem. Inf. Model. 52(12): 3233-3244 (2012) - Fernando Blanco, Billy Egan, Laura Caboni, José Elguero, John O'Brien, Thomas McCabe, Darren Fayne, Mary J. Meegan, David G. Lloyd:
Study of E/Z Isomerization in a Series of Novel Non-ligand Binding Pocket Androgen Receptor Antagonists. J. Chem. Inf. Model. 52(9): 2387-2397 (2012) - Stefan Brandmaier, Ullrika Sahlin, Igor V. Tetko, Tomas Öberg:
PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables. J. Chem. Inf. Model. 52(4): 975-983 (2012) - Urban Bren, Chris Oostenbrink:
Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations. J. Chem. Inf. Model. 52(6): 1573-1582 (2012) - Gunnar Brinkmann, Jan Goedgebeur, Brendan D. McKay:
The Generation of Fullerenes. J. Chem. Inf. Model. 52(11): 2910-2918 (2012) - Fabio Broccatelli:
QSAR Models for P-Glycoprotein Transport Based on a Highly Consistent Data Set. J. Chem. Inf. Model. 52(9): 2462-2470 (2012) - Álvaro Cortés Cabrera, Javier Klett, Helena G. Dos Santos, Almudena Perona, Rubén Gil-Redondo, Sandrea M. Francis, Eva-Maria Priego, Federico Gago, Antonio Morreale:
CRDOCK: An Ultrafast Multipurpose Protein-Ligand Docking Tool. J. Chem. Inf. Model. 52(8): 2300-2309 (2012) - Valérie Campagna-Slater, Joshua Pottel, Eric Therrien, Louis-David Cantin, Nicolas Moitessier:
Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s. J. Chem. Inf. Model. 52(9): 2471-2483 (2012) - Edward O. Cannon:
New Benchmark for Chemical Nomenclature Software. J. Chem. Inf. Model. 52(5): 1124-1131 (2012)
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